SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_510-222678e8/inputs/seq.fa: 2 curr_seq: _ACCUUCCCUCCACUAUUGUCC_ curr_seq: _GGACAAUAGUGGAGGGAAGGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACCUUCCCUCCACUAUUGUCC chainId: B, chainSeq: GGACAAUAGUGGAGGGAAGGU 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: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 649.360707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.360707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149530 (E_RNA) where: Base-Base interactions energy: -10.009 where: short stacking energy: -10.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -400.701864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.701864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.496862 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.454 local terms energy: -108.467512 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -344.574276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.574276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.768973 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -90.002 Base-Backbone interact. energy: -0.088 local terms energy: -117.167480 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 15.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -343.995823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.995823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.207197 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -78.471 Base-Backbone interact. energy: -0.695 local terms energy: -99.694025 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -401.043820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.043820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.114649 (E_RNA) where: Base-Base interactions energy: -293.829 where: short stacking energy: -111.882 Base-Backbone interact. energy: -0.457 local terms energy: -116.850155 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -305.540668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.540668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.206640 (E_RNA) where: Base-Base interactions energy: -219.298 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.286 local terms energy: -99.976176 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 12.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -334.800329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.800329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.215446 (E_RNA) where: Base-Base interactions energy: -246.326 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.019 local terms energy: -102.024784 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 13.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -327.606048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.606048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.803507 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.965 local terms energy: -103.754574 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 16.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -325.662687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.662687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.654149 (E_RNA) where: Base-Base interactions energy: -254.606 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.218 local terms energy: -79.830233 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -322.321573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.321573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.646664 (E_RNA) where: Base-Base interactions energy: -226.724 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.102 local terms energy: -117.396225 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 21.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -259.436726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.436726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.168061 (E_RNA) where: Base-Base interactions energy: -178.602 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.141 local terms energy: -93.425031 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -425.203146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.203146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.265265 (E_RNA) where: Base-Base interactions energy: -314.046 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.561 local terms energy: -119.691584 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -391.931620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.931620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.358390 (E_RNA) where: Base-Base interactions energy: -287.251 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.433 local terms energy: -116.917999 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 11.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -373.244323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.244323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.679048 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.724 local terms energy: -115.881745 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -420.484905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.484905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.846332 (E_RNA) where: Base-Base interactions energy: -306.533 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.082 local terms energy: -123.230943 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -328.753848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.377507 (E_RNA) where: Base-Base interactions energy: -233.178 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.263 local terms energy: -111.297870 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 14.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -365.255338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.975115 (E_RNA) where: Base-Base interactions energy: -289.298 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.319 local terms energy: -90.357715 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -357.367782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.367782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.855044 (E_RNA) where: Base-Base interactions energy: -274.513 where: short stacking energy: -83.951 Base-Backbone interact. energy: 0.149 local terms energy: -89.491097 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 6.487 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -390.208436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.208436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.127184 (E_RNA) where: Base-Base interactions energy: -287.239 where: short stacking energy: -95.416 Base-Backbone interact. energy: -0.057 local terms energy: -108.831015 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -25.668 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -355.958574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.958574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.216849 (E_RNA) where: Base-Base interactions energy: -258.113 where: short stacking energy: -91.972 Base-Backbone interact. energy: -0.339 local terms energy: -104.764735 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -334.377703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.377703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.519869 (E_RNA) where: Base-Base interactions energy: -232.974 where: short stacking energy: -88.705 Base-Backbone interact. energy: -0.007 local terms energy: -111.538815 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -23.569 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -456.313041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.313041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.724261 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.288 local terms energy: -122.550248 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. 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: -409.060274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.060274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.661838 (E_RNA) where: Base-Base interactions energy: -299.472 where: short stacking energy: -102.452 Base-Backbone interact. energy: -0.893 local terms energy: -119.296906 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 10.602 (S_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: -419.073407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.073407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.181687 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -105.271 Base-Backbone interact. energy: 0.002 local terms energy: -117.664303 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -429.071025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.071025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.126222 (E_RNA) where: Base-Base interactions energy: -323.729 where: short stacking energy: -102.052 Base-Backbone interact. energy: -0.795 local terms energy: -112.256574 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -389.315992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.315992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.164570 (E_RNA) where: Base-Base interactions energy: -297.011 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.815 local terms energy: -105.338540 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 13.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -368.444015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.444015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.583495 (E_RNA) where: Base-Base interactions energy: -277.398 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.168 local terms energy: -99.401445 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -376.295161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.295161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.230627 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -93.725 Base-Backbone interact. energy: -0.111 local terms energy: -99.845776 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -27.073 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -356.150807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.150807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.842620 (E_RNA) where: Base-Base interactions energy: -265.250 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.003 local terms energy: -99.589838 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -381.996742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.996742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.359516 (E_RNA) where: Base-Base interactions energy: -293.002 where: short stacking energy: -110.717 Base-Backbone interact. energy: 0.456 local terms energy: -100.813554 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -382.236485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.236485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.854171 (E_RNA) where: Base-Base interactions energy: -290.080 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.955 local terms energy: -99.819287 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -476.680497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.680497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.927593 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -112.666 Base-Backbone interact. energy: -0.335 local terms energy: -120.337594 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -438.731042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.731042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916681 (E_RNA) where: Base-Base interactions energy: -316.416 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.195 local terms energy: -134.305604 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 12.186 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -397.904822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.904822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.177409 (E_RNA) where: Base-Base interactions energy: -303.720 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.376 local terms energy: -104.081400 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 10.273 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -429.182693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.182693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.624642 (E_RNA) where: Base-Base interactions energy: -329.470 where: short stacking energy: -113.820 Base-Backbone interact. energy: 0.528 local terms energy: -108.682412 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 8.442 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -453.417548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.417548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.196727 (E_RNA) where: Base-Base interactions energy: -357.384 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.918 local terms energy: -96.894916 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -22.333 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -412.157434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.735284 (E_RNA) where: Base-Base interactions energy: -300.609 where: short stacking energy: -113.108 Base-Backbone interact. energy: 0.476 local terms energy: -122.602176 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 10.578 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -362.261469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.261469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.039626 (E_RNA) where: Base-Base interactions energy: -272.835 where: short stacking energy: -92.767 Base-Backbone interact. energy: 0.738 local terms energy: -98.993423 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -416.434155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.434155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.089809 (E_RNA) where: Base-Base interactions energy: -313.993 where: short stacking energy: -123.962 Base-Backbone interact. energy: 0.850 local terms energy: -110.946369 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -359.831824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.831824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.191252 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.189 local terms energy: -103.394911 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -396.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.151288 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.264 local terms energy: -114.595577 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 14.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -451.358887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.018186 (E_RNA) where: Base-Base interactions energy: -332.623 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.149 local terms energy: -127.246891 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -470.038515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.038515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.027482 (E_RNA) where: Base-Base interactions energy: -358.383 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.235 local terms energy: -115.093146 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -452.062121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.062121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.135970 (E_RNA) where: Base-Base interactions energy: -340.869 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.726 local terms energy: -119.885642 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -387.522288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.522288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852015 (E_RNA) where: Base-Base interactions energy: -281.369 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.253 local terms energy: -113.767026 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -411.267074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.267074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.661131 (E_RNA) where: Base-Base interactions energy: -299.938 where: short stacking energy: -104.297 Base-Backbone interact. energy: -1.464 local terms energy: -116.442942 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -429.187615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.827559 (E_RNA) where: Base-Base interactions energy: -327.853 where: short stacking energy: -108.377 Base-Backbone interact. energy: 0.077 local terms energy: -103.050990 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -438.074504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.074504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.045581 (E_RNA) where: Base-Base interactions energy: -322.177 where: short stacking energy: -125.962 Base-Backbone interact. energy: -0.015 local terms energy: -127.854029 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 11.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -334.731073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.731073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.668846 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.326 local terms energy: -108.780873 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -408.601868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.601868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.513025 (E_RNA) where: Base-Base interactions energy: -313.317 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.427 local terms energy: -103.768339 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -368.371642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.371642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.302837 (E_RNA) where: Base-Base interactions energy: -273.195 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.178 local terms energy: -106.929331 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -453.867082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.867082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.005982 (E_RNA) where: Base-Base interactions energy: -326.571 where: short stacking energy: -129.992 Base-Backbone interact. energy: 0.504 local terms energy: -137.938188 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 10.139 (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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -470.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.506635 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -119.377 Base-Backbone interact. energy: 3.003 local terms energy: -112.331275 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -473.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.421791 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.698 local terms energy: -123.031052 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -425.479886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.479886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.993329 (E_RNA) where: Base-Base interactions energy: -306.400 where: short stacking energy: -121.702 Base-Backbone interact. energy: 0.229 local terms energy: -125.361330 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -389.831586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.831586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.629526 (E_RNA) where: Base-Base interactions energy: -294.698 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.369 local terms energy: -106.619954 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998644 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -137.579 Base-Backbone interact. energy: -0.361 local terms energy: -123.449845 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -423.098229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.938586 (E_RNA) where: Base-Base interactions energy: -315.633 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.976 local terms energy: -113.329352 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -436.074295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.074295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.899327 (E_RNA) where: Base-Base interactions energy: -323.842 where: short stacking energy: -125.483 Base-Backbone interact. energy: 0.345 local terms energy: -122.995620 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -386.460263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.460263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.259652 (E_RNA) where: Base-Base interactions energy: -283.796 where: short stacking energy: -101.285 Base-Backbone interact. energy: -0.736 local terms energy: -112.306030 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -363.229984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.229984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.366875 (E_RNA) where: Base-Base interactions energy: -286.459 where: short stacking energy: -93.740 Base-Backbone interact. energy: 0.266 local terms energy: -85.173547 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -471.035086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.376332 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -117.726 Base-Backbone interact. energy: 0.041 local terms energy: -117.129529 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -451.494922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.494922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.514275 (E_RNA) where: Base-Base interactions energy: -320.734 where: short stacking energy: -124.156 Base-Backbone interact. energy: -1.004 local terms energy: -139.776384 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -472.708092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.708092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063778 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.664 local terms energy: -120.729064 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -452.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.272640 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -108.327 Base-Backbone interact. energy: -0.980 local terms energy: -129.943418 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -477.377161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.377161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.220845 (E_RNA) where: Base-Base interactions energy: -365.498 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.893 local terms energy: -122.305790 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -425.158051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.158051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.110499 (E_RNA) where: Base-Base interactions energy: -325.148 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.370 local terms energy: -108.970413 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 8.952 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -559.353083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168432 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.240 local terms energy: -146.752460 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -46.542 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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.783632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.783632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.910968 (E_RNA) where: Base-Base interactions energy: -281.502 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.375 local terms energy: -124.336189 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -353.708436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.708436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.759447 (E_RNA) where: Base-Base interactions energy: -263.659 where: short stacking energy: -94.842 Base-Backbone interact. energy: -1.235 local terms energy: -102.865455 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 14.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -394.728789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.647070 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.219 local terms energy: -103.100952 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -479.441958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.441958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.415814 (E_RNA) where: Base-Base interactions energy: -372.382 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.223 local terms energy: -110.031447 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -465.807621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.287697 (E_RNA) where: Base-Base interactions energy: -351.672 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.956 local terms energy: -124.659762 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 11.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -444.681098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.681098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.276679 (E_RNA) where: Base-Base interactions energy: -333.228 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.831 local terms energy: -120.266195 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -503.116848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.116848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.448266 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.502 local terms energy: -143.433164 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -441.426539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.426539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.160755 (E_RNA) where: Base-Base interactions energy: -317.557 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.438 local terms energy: -131.165630 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -579.275756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.275756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494692 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.029 local terms energy: -141.597036 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.297 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -389.040938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.040938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.362067 (E_RNA) where: Base-Base interactions energy: -289.283 where: short stacking energy: -108.721 Base-Backbone interact. energy: -1.302 local terms energy: -110.777299 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 12.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -403.242188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.242188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.254819 (E_RNA) where: Base-Base interactions energy: -310.964 where: short stacking energy: -117.772 Base-Backbone interact. energy: 0.554 local terms energy: -99.844696 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -401.107135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.107135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.748014 (E_RNA) where: Base-Base interactions energy: -288.368 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.633 local terms energy: -121.746121 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 9.641 (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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -370.346009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.346009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.701278 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -79.989 Base-Backbone interact. energy: -0.580 local terms energy: -102.114444 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -472.628498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026512 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.285 local terms energy: -119.527293 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -474.199255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.199255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.901831 (E_RNA) where: Base-Base interactions energy: -342.477 where: short stacking energy: -120.015 Base-Backbone interact. energy: -1.043 local terms energy: -137.381768 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -520.359684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.359684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.308685 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.756 local terms energy: -138.058975 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.197141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.197141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.757049 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.146 local terms energy: -122.284358 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -2.761 tors. eta vs tors. theta energy: -31.900 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: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -594.420637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667580 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.009 local terms energy: -151.018681 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.515 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: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -431.443771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.443771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.012784 (E_RNA) where: Base-Base interactions energy: -318.338 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.837 local terms energy: -118.931408 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -464.821337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.821337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.613812 (E_RNA) where: Base-Base interactions energy: -346.189 where: short stacking energy: -127.060 Base-Backbone interact. energy: -0.566 local terms energy: -123.859132 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -358.239100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.239100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.691213 (E_RNA) where: Base-Base interactions energy: -270.941 where: short stacking energy: -94.776 Base-Backbone interact. energy: -1.029 local terms energy: -96.721159 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 10.452 (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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -392.443639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.443639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328637 (E_RNA) where: Base-Base interactions energy: -295.493 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.615 local terms energy: -110.221074 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 13.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -352.891398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.891398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.576705 (E_RNA) where: Base-Base interactions energy: -269.934 where: short stacking energy: -86.476 Base-Backbone interact. energy: 0.812 local terms energy: -102.454265 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 18.685 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -459.004664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.004664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.336885 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -131.460 Base-Backbone interact. energy: 0.167 local terms energy: -109.639586 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -522.524543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.744198 (E_RNA) where: Base-Base interactions energy: -378.401 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.130 local terms energy: -145.213597 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -40.129 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -463.720577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.720577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.501985 (E_RNA) where: Base-Base interactions energy: -356.527 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.407 local terms energy: -115.568020 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 8.781 (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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -603.919649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.130677 (E_RNA) where: Base-Base interactions energy: -445.983 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.004 local terms energy: -158.143590 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.864 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -441.364938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.364938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.691127 (E_RNA) where: Base-Base interactions energy: -316.974 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.352 local terms energy: -134.364754 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 10.326 (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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -467.994395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.994395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.571847 (E_RNA) where: Base-Base interactions energy: -348.410 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.108 local terms energy: -129.053759 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -440.755107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.755107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.987265 (E_RNA) where: Base-Base interactions energy: -323.564 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.119 local terms energy: -124.304018 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -396.734068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.753121 (E_RNA) where: Base-Base interactions energy: -288.697 where: short stacking energy: -109.164 Base-Backbone interact. energy: -1.536 local terms energy: -114.959811 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -379.570418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.541195 (E_RNA) where: Base-Base interactions energy: -291.202 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.970 local terms energy: -101.369243 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 13.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -370.389806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.701836 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -97.807 Base-Backbone interact. energy: -1.370 local terms energy: -114.259543 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -530.656399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.064204 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -145.200 Base-Backbone interact. energy: 0.024 local terms energy: -137.017711 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -39.389 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: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -462.160701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.160701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247439 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -127.071 Base-Backbone interact. energy: 0.891 local terms energy: -117.163860 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -600.150139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538476 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.002 local terms energy: -161.823319 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.001 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -480.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.033277 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -127.316 Base-Backbone interact. energy: -1.773 local terms energy: -116.970009 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 3.238 (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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -474.968250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.968250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.227739 (E_RNA) where: Base-Base interactions energy: -349.668 where: short stacking energy: -136.710 Base-Backbone interact. energy: -1.065 local terms energy: -134.495200 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -422.203621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.203621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.495049 (E_RNA) where: Base-Base interactions energy: -307.040 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.399 local terms energy: -118.056096 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -428.006399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.006399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.882881 (E_RNA) where: Base-Base interactions energy: -307.935 where: short stacking energy: -102.696 Base-Backbone interact. energy: 0.616 local terms energy: -127.564198 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 6.876 (S_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: 12 Temperature: 1.250000 Total energy: -445.028286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.028286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.595347 (E_RNA) where: Base-Base interactions energy: -323.208 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.094 local terms energy: -127.293808 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 5.567 (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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -370.263743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.263743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.518610 (E_RNA) where: Base-Base interactions energy: -249.110 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.495 local terms energy: -129.913405 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -373.606422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.461334 (E_RNA) where: Base-Base interactions energy: -274.172 where: short stacking energy: -111.579 Base-Backbone interact. energy: -2.543 local terms energy: -114.136269 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 16.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -532.055350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.055350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861420 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.207 local terms energy: -135.927248 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -37.979 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -603.368353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513337 (E_RNA) where: Base-Base interactions energy: -437.370 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.002 local terms energy: -166.141242 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -452.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387779 (E_RNA) where: Base-Base interactions energy: -343.639 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.582 local terms energy: -117.268578 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -474.378814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.378814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518234 (E_RNA) where: Base-Base interactions energy: -355.715 where: short stacking energy: -135.762 Base-Backbone interact. energy: 4.037 local terms energy: -130.840251 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -34.275 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: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -452.774525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.774525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.195062 (E_RNA) where: Base-Base interactions energy: -341.934 where: short stacking energy: -126.396 Base-Backbone interact. energy: -0.771 local terms energy: -115.756234 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -423.812324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.812324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.513061 (E_RNA) where: Base-Base interactions energy: -316.535 where: short stacking energy: -118.167 Base-Backbone interact. energy: -0.255 local terms energy: -116.723072 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -424.100389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.100389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.761935 (E_RNA) where: Base-Base interactions energy: -321.164 where: short stacking energy: -119.857 Base-Backbone interact. energy: 2.700 local terms energy: -115.297776 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 9.662 (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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.442780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.442780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.795051 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -111.477 Base-Backbone interact. energy: 0.013 local terms energy: -125.447533 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -356.309200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.309200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.561860 (E_RNA) where: Base-Base interactions energy: -259.723 where: short stacking energy: -94.010 Base-Backbone interact. energy: 2.926 local terms energy: -106.764513 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 7.253 (S_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: 13 Temperature: 1.350000 Total energy: -362.467895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.467895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.966338 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -108.711 Base-Backbone interact. energy: -1.428 local terms energy: -98.287399 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 15.498 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -615.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.164634 (E_RNA) where: Base-Base interactions energy: -453.373 where: short stacking energy: -178.126 Base-Backbone interact. energy: -0.239 local terms energy: -162.552532 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -549.758458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135964 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.502 local terms energy: -150.755810 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.205 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -493.919261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.919261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.921793 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.319 local terms energy: -136.077969 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -450.522352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.522352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.915986 (E_RNA) where: Base-Base interactions energy: -335.609 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.918 local terms energy: -121.774995 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -432.466643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.466643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.186972 (E_RNA) where: Base-Base interactions energy: -314.887 where: short stacking energy: -117.386 Base-Backbone interact. energy: 0.309 local terms energy: -124.918053 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -429.248056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.248056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.308246 (E_RNA) where: Base-Base interactions energy: -336.927 where: short stacking energy: -107.658 Base-Backbone interact. energy: 0.041 local terms energy: -96.422866 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -424.718580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.718580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.342581 (E_RNA) where: Base-Base interactions energy: -328.457 where: short stacking energy: -122.988 Base-Backbone interact. energy: -1.022 local terms energy: -101.862752 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -26.015 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -449.506263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.506263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.601130 (E_RNA) where: Base-Base interactions energy: -332.853 where: short stacking energy: -123.101 Base-Backbone interact. energy: 1.226 local terms energy: -124.973746 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -454.483729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.994493 (E_RNA) where: Base-Base interactions energy: -337.436 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.740 local terms energy: -125.818897 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -346.166030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.166030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.160038 (E_RNA) where: Base-Base interactions energy: -253.134 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.735 local terms energy: -103.290487 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -612.384459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.384459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656177 (E_RNA) where: Base-Base interactions energy: -452.805 where: short stacking energy: -172.644 Base-Backbone interact. energy: -0.528 local terms energy: -159.323865 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -533.090839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.090839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582572 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.577 local terms energy: -141.585544 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -511.906295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.014466 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.766 local terms energy: -144.433526 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -437.226841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.226841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.543344 (E_RNA) where: Base-Base interactions energy: -324.894 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.053 local terms energy: -117.596927 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 5.317 (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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -435.831868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.831868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.850360 (E_RNA) where: Base-Base interactions energy: -340.283 where: short stacking energy: -120.854 Base-Backbone interact. energy: 0.276 local terms energy: -100.991471 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -424.630644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.630644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644422 (E_RNA) where: Base-Base interactions energy: -321.322 where: short stacking energy: -113.245 Base-Backbone interact. energy: 0.687 local terms energy: -121.475292 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 16.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -427.543023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.543023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.013613 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.113 local terms energy: -121.437795 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -491.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513468 (E_RNA) where: Base-Base interactions energy: -368.706 where: short stacking energy: -134.090 Base-Backbone interact. energy: -0.707 local terms energy: -128.099859 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -412.338024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.338024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.250777 (E_RNA) where: Base-Base interactions energy: -300.759 where: short stacking energy: -109.519 Base-Backbone interact. energy: 1.201 local terms energy: -118.692732 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -347.719563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.719563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.975602 (E_RNA) where: Base-Base interactions energy: -261.921 where: short stacking energy: -90.168 Base-Backbone interact. energy: 0.947 local terms energy: -105.001206 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 18.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -605.952208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.952208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372904 (E_RNA) where: Base-Base interactions energy: -448.502 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.001 local terms energy: -157.869148 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -533.174576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.174576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.766093 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.018 local terms energy: -139.019206 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -37.448 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: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -451.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800649 (E_RNA) where: Base-Base interactions energy: -333.959 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.095 local terms energy: -124.746732 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -502.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.098980 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.901 local terms energy: -123.082997 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -451.263021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.900120 (E_RNA) where: Base-Base interactions energy: -332.275 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.152 local terms energy: -128.472310 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 9.637 (S_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: 16 Temperature: 1.150000 Total energy: -443.657253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.657253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.327251 (E_RNA) where: Base-Base interactions energy: -336.527 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.887 local terms energy: -112.987811 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -499.996607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.996607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439824 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.756 local terms energy: -135.645023 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -455.413939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.242152 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.414 local terms energy: -112.468809 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 2.828 (S_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: 16 Temperature: 1.300000 Total energy: -425.123092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.123092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.252837 (E_RNA) where: Base-Base interactions energy: -309.992 where: short stacking energy: -112.119 Base-Backbone interact. energy: 2.238 local terms energy: -121.498693 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -352.988772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.988772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547083 (E_RNA) where: Base-Base interactions energy: -262.546 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.355 local terms energy: -103.645810 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 13.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -619.538579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.538579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.891504 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -176.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.165969 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.311416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.311416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.226517 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -138.795 Base-Backbone interact. energy: 0.467 local terms energy: -147.704186 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -463.554023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.939111 (E_RNA) where: Base-Base interactions energy: -340.890 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.025 local terms energy: -127.023218 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 4.385 (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: 17 Temperature: 1.050000 Total energy: -496.634524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.634524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352381 (E_RNA) where: Base-Base interactions energy: -364.667 where: short stacking energy: -140.523 Base-Backbone interact. energy: -2.404 local terms energy: -143.281758 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -466.022598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.022598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358791 (E_RNA) where: Base-Base interactions energy: -340.682 where: short stacking energy: -127.094 Base-Backbone interact. energy: -1.176 local terms energy: -129.500743 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -508.910251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.910251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.560117 (E_RNA) where: Base-Base interactions energy: -379.825 where: short stacking energy: -144.329 Base-Backbone interact. energy: -1.066 local terms energy: -130.669698 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 2.650 (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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -426.130192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.130192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.720614 (E_RNA) where: Base-Base interactions energy: -327.272 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.951 local terms energy: -104.497438 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -32.373 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: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -459.554264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.597207 (E_RNA) where: Base-Base interactions energy: -339.295 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.047 local terms energy: -127.254965 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -435.407131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.407131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.077980 (E_RNA) where: Base-Base interactions energy: -323.512 where: short stacking energy: -116.973 Base-Backbone interact. energy: 2.081 local terms energy: -118.647217 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -353.987555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.987555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.290279 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -91.049 Base-Backbone interact. energy: 3.450 local terms energy: -110.394586 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -616.637975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.637975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.025418 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -176.073 Base-Backbone interact. energy: -0.001 local terms energy: -169.077354 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -506.086894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.086894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896166 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.007 local terms energy: -137.491186 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -503.075879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.075879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354379 (E_RNA) where: Base-Base interactions energy: -367.650 where: short stacking energy: -143.346 Base-Backbone interact. energy: 0.290 local terms energy: -145.994668 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 10.279 (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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -456.678997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.936777 (E_RNA) where: Base-Base interactions energy: -328.521 where: short stacking energy: -109.686 Base-Backbone interact. energy: 1.237 local terms energy: -134.652338 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 5.258 (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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -516.138509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.138509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119294 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.352 local terms energy: -132.040734 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.324814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.324814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711033 (E_RNA) where: Base-Base interactions energy: -347.183 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.255 local terms energy: -118.487298 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -463.487570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.487570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917063 (E_RNA) where: Base-Base interactions energy: -343.068 where: short stacking energy: -135.706 Base-Backbone interact. energy: 5.277 local terms energy: -135.126358 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 9.429 (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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -439.601492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.601492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.025765 (E_RNA) where: Base-Base interactions energy: -324.847 where: short stacking energy: -107.887 Base-Backbone interact. energy: 2.491 local terms energy: -126.669419 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -439.980569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.980569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.070544 (E_RNA) where: Base-Base interactions energy: -320.389 where: short stacking energy: -125.055 Base-Backbone interact. energy: -1.799 local terms energy: -125.882453 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -324.148216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.148216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.755776 (E_RNA) where: Base-Base interactions energy: -237.713 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.598 local terms energy: -99.445428 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -615.357326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.357326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.633796 (E_RNA) where: Base-Base interactions energy: -450.587 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.004 local terms energy: -165.042135 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.567 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -531.631141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.631141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180068 (E_RNA) where: Base-Base interactions energy: -395.236 where: short stacking energy: -158.930 Base-Backbone interact. energy: -1.382 local terms energy: -142.562127 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 7.549 (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: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -512.064765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.064765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641624 (E_RNA) where: Base-Base interactions energy: -372.121 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.315 local terms energy: -143.206269 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -532.853902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995682 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.186 local terms energy: -140.366736 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -449.462545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.462545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.905725 (E_RNA) where: Base-Base interactions energy: -324.962 where: short stacking energy: -116.332 Base-Backbone interact. energy: 0.351 local terms energy: -128.295479 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -449.819470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.819470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.776789 (E_RNA) where: Base-Base interactions energy: -330.465 where: short stacking energy: -132.705 Base-Backbone interact. energy: 0.750 local terms energy: -129.061753 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -453.574060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.574060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.106905 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -133.008 Base-Backbone interact. energy: 3.513 local terms energy: -131.308914 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -420.004453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.004453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.236825 (E_RNA) where: Base-Base interactions energy: -322.142 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.349 local terms energy: -101.745825 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -411.201539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.201539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.301662 (E_RNA) where: Base-Base interactions energy: -306.251 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.186 local terms energy: -112.863728 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -361.812510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.812510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.476560 (E_RNA) where: Base-Base interactions energy: -261.782 where: short stacking energy: -86.280 Base-Backbone interact. energy: 0.197 local terms energy: -107.892188 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 7.664 (S_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: 20 Temperature: 0.900000 Total energy: -615.212447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.212447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.410294 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.280 local terms energy: -168.313271 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -523.577603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342571 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -156.989 Base-Backbone interact. energy: 8.326 local terms energy: -148.187721 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 11.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -532.669147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.669147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650003 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -150.574 Base-Backbone interact. energy: -1.246 local terms energy: -125.313383 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -512.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.780231 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -145.319 Base-Backbone interact. energy: 0.497 local terms energy: -141.151364 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -469.735925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.592585 (E_RNA) where: Base-Base interactions energy: -347.646 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.578 local terms energy: -125.497207 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -449.154893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.154893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.473580 (E_RNA) where: Base-Base interactions energy: -326.811 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.769 local terms energy: -129.894441 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -445.182660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324536 (E_RNA) where: Base-Base interactions energy: -338.981 where: short stacking energy: -119.159 Base-Backbone interact. energy: 3.214 local terms energy: -117.557183 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -439.664238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.664238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.250666 (E_RNA) where: Base-Base interactions energy: -309.929 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.022 local terms energy: -134.299141 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -30.448 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: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -406.229921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.229921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.410192 (E_RNA) where: Base-Base interactions energy: -293.608 where: short stacking energy: -107.918 Base-Backbone interact. energy: -0.351 local terms energy: -119.450559 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -342.768967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.768967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328199 (E_RNA) where: Base-Base interactions energy: -256.733 where: short stacking energy: -94.359 Base-Backbone interact. energy: -0.460 local terms energy: -97.135752 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 11.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -619.468803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.468803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.861040 (E_RNA) where: Base-Base interactions energy: -451.377 where: short stacking energy: -177.449 Base-Backbone interact. energy: -0.000 local terms energy: -168.483553 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.173 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -555.180583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.180583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894696 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -157.180 Base-Backbone interact. energy: -1.743 local terms energy: -140.010123 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.056 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -511.949258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.340786 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -144.019 Base-Backbone interact. energy: 0.564 local terms energy: -136.163374 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -502.885223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.885223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259580 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.263 local terms energy: -124.013647 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -491.586498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.586498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.243012 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.456 local terms energy: -125.691766 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -436.412901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.412901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.245657 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -119.028 Base-Backbone interact. energy: -0.283 local terms energy: -122.897058 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 6.833 (S_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: 21 Temperature: 1.200000 Total energy: -444.217811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.217811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.641519 (E_RNA) where: Base-Base interactions energy: -319.735 where: short stacking energy: -118.726 Base-Backbone interact. energy: 1.577 local terms energy: -132.483975 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 6.424 (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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -444.220787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.220787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.949429 (E_RNA) where: Base-Base interactions energy: -326.741 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.202 local terms energy: -124.006525 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -423.177442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.177442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.018013 (E_RNA) where: Base-Base interactions energy: -326.879 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.503 local terms energy: -100.864913 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -335.787628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.787628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.707013 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -88.116 Base-Backbone interact. energy: 1.390 local terms energy: -91.837077 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 11.919 (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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -612.932746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.932746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079296 (E_RNA) where: Base-Base interactions energy: -451.925 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.001 local terms energy: -161.153841 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -545.999789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244749 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -155.686 Base-Backbone interact. energy: -2.842 local terms energy: -142.335526 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -513.016623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.016623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578462 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.276 local terms energy: -133.731258 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 1.562 (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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -522.137639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.137639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596819 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.295 local terms energy: -153.552069 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -491.896064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.896064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731707 (E_RNA) where: Base-Base interactions energy: -368.746 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.044 local terms energy: -127.941298 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 4.836 (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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -448.012421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.012421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.570485 (E_RNA) where: Base-Base interactions energy: -327.503 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.261 local terms energy: -126.806010 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -496.348149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.243680 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.025 local terms energy: -117.086224 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -426.779553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.779553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152404 (E_RNA) where: Base-Base interactions energy: -313.540 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.067 local terms energy: -119.545179 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -424.753827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.753827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.641284 (E_RNA) where: Base-Base interactions energy: -312.168 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.635 local terms energy: -122.838852 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 10.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -343.868979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.868979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.717236 (E_RNA) where: Base-Base interactions energy: -263.478 where: short stacking energy: -92.084 Base-Backbone interact. energy: 7.284 local terms energy: -99.523725 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 11.848 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -617.004462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.398837 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.001 local terms energy: -168.565006 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -544.239030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.727186 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -144.684 Base-Backbone interact. energy: -1.356 local terms energy: -146.527192 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 3.488 (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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -516.058017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.545292 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.007 local terms energy: -145.234291 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -514.451849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.451849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.211820 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -147.736 Base-Backbone interact. energy: 1.269 local terms energy: -141.744187 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -490.477395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.661815 (E_RNA) where: Base-Base interactions energy: -369.169 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.097 local terms energy: -125.395419 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -31.610 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: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -535.094607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650454 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.200 local terms energy: -135.874367 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -431.851573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.851573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.426010 (E_RNA) where: Base-Base interactions energy: -324.032 where: short stacking energy: -121.507 Base-Backbone interact. energy: -1.177 local terms energy: -115.217135 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -424.892567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.892567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775787 (E_RNA) where: Base-Base interactions energy: -308.526 where: short stacking energy: -112.495 Base-Backbone interact. energy: 0.429 local terms energy: -127.678224 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -459.574590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.207532 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.337 local terms energy: -136.578621 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -331.062429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.062429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.988400 (E_RNA) where: Base-Base interactions energy: -241.789 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.041 local terms energy: -102.159037 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 12.926 (S_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: 24 Temperature: 0.900000 Total energy: -621.295925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.295925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.600672 (E_RNA) where: Base-Base interactions energy: -449.523 where: short stacking energy: -174.117 Base-Backbone interact. energy: -0.000 local terms energy: -172.077565 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.953 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -537.975390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.975390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423769 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.824 local terms energy: -144.050160 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -525.575306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.575306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.047492 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.710 local terms energy: -141.223387 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -520.339758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.339758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.855118 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.007 local terms energy: -138.650635 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -557.953910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226894 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.085 local terms energy: -145.580083 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -471.192729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.192729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.432345 (E_RNA) where: Base-Base interactions energy: -349.572 where: short stacking energy: -131.395 Base-Backbone interact. energy: 0.498 local terms energy: -127.359086 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -435.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.500690 (E_RNA) where: Base-Base interactions energy: -315.759 where: short stacking energy: -115.867 Base-Backbone interact. energy: -0.486 local terms energy: -128.255144 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -419.935347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.935347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.929123 (E_RNA) where: Base-Base interactions energy: -312.706 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.241 local terms energy: -116.982163 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -448.141199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.141199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661637 (E_RNA) where: Base-Base interactions energy: -334.927 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.117 local terms energy: -119.617759 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -325.622536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.622536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.288306 (E_RNA) where: Base-Base interactions energy: -251.021 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.474 local terms energy: -83.792769 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -614.666143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.666143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.765544 (E_RNA) where: Base-Base interactions energy: -449.095 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.001 local terms energy: -165.669569 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -52.846 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -539.770020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.770020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045179 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.818 local terms energy: -139.766943 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -39.144 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -535.667602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.667602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798266 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.873 local terms energy: -136.574775 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -40.491 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -558.633555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.633555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239200 (E_RNA) where: Base-Base interactions energy: -419.221 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.211 local terms energy: -139.807061 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -509.503779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.503779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.897469 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.012 local terms energy: -136.587092 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -465.470237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.470237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.213386 (E_RNA) where: Base-Base interactions energy: -344.594 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.264 local terms energy: -125.355382 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -422.175608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.175608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.183346 (E_RNA) where: Base-Base interactions energy: -318.025 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.668 local terms energy: -106.489865 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -24.914 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -456.671541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.671541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303377 (E_RNA) where: Base-Base interactions energy: -339.131 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.143 local terms energy: -125.029531 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 7.632 (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: 25 Temperature: 1.300000 Total energy: -420.883700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.883700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.321595 (E_RNA) where: Base-Base interactions energy: -307.290 where: short stacking energy: -110.484 Base-Backbone interact. energy: -1.291 local terms energy: -121.740415 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -333.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.369130 (E_RNA) where: Base-Base interactions energy: -237.334 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.086 local terms energy: -104.949407 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -609.947593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.947593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.087977 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.084 local terms energy: -163.193625 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -551.319411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927461 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -163.440 Base-Backbone interact. energy: -2.131 local terms energy: -149.333273 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 6.608 (S_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: 26 Temperature: 1.000000 Total energy: -579.384544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.384544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515459 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.093 local terms energy: -149.912088 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -523.560456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.379626 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -145.963 Base-Backbone interact. energy: -1.130 local terms energy: -128.459599 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -516.531035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.531035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793845 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -144.915 Base-Backbone interact. energy: 0.608 local terms energy: -133.790324 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 3.263 (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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -475.091045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.091045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199259 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -133.723 Base-Backbone interact. energy: 0.908 local terms energy: -119.904823 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -461.490496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.490496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813300 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.162 local terms energy: -109.235114 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -10.192 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 5.323 (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: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -418.877767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.877767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.528786 (E_RNA) where: Base-Base interactions energy: -309.612 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.806 local terms energy: -115.110434 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -392.598526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.607279 (E_RNA) where: Base-Base interactions energy: -293.169 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.234 local terms energy: -105.204117 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -343.191236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.191236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.065685 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -85.531 Base-Backbone interact. energy: 0.821 local terms energy: -98.546144 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 11.874 (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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -612.035920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.454871 (E_RNA) where: Base-Base interactions energy: -453.927 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.001 local terms energy: -158.526786 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.230 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -588.525930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544269 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.119 local terms energy: -148.721178 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -536.030285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.030285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727184 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -159.619 Base-Backbone interact. energy: 0.759 local terms energy: -139.714894 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -527.975029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.047367 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.501 local terms energy: -143.685698 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -523.648242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.648242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447190 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -147.889 Base-Backbone interact. energy: -1.219 local terms energy: -134.514996 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 9.799 (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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -464.940549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.940549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471991 (E_RNA) where: Base-Base interactions energy: -337.931 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.281 local terms energy: -137.259568 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 10.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -473.125817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.125817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.619499 (E_RNA) where: Base-Base interactions energy: -347.193 where: short stacking energy: -127.273 Base-Backbone interact. energy: 1.148 local terms energy: -130.574842 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -426.942976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.942976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.086811 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.286 local terms energy: -123.794940 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -416.552397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.552397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.933028 (E_RNA) where: Base-Base interactions energy: -299.698 where: short stacking energy: -124.933 Base-Backbone interact. energy: -0.318 local terms energy: -123.916142 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -343.707169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.707169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150912 (E_RNA) where: Base-Base interactions energy: -243.442 where: short stacking energy: -86.384 Base-Backbone interact. energy: 2.731 local terms energy: -110.439989 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 7.444 (S_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: 28 Temperature: 0.900000 Total energy: -610.600873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.600873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.862786 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.002 local terms energy: -160.809790 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -586.741325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845575 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.040 local terms energy: -150.583883 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -528.663261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.663261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172946 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.177 local terms energy: -129.238478 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.990032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.990032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637826 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.278 local terms energy: -141.144917 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -40.501 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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -490.531715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.017828 (E_RNA) where: Base-Base interactions energy: -350.479 where: short stacking energy: -128.900 Base-Backbone interact. energy: -1.031 local terms energy: -149.507277 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -526.264746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116357 (E_RNA) where: Base-Base interactions energy: -387.977 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.079 local terms energy: -143.060596 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 4.852 (S_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: 28 Temperature: 1.200000 Total energy: -435.226699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.226699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.864174 (E_RNA) where: Base-Base interactions energy: -320.166 where: short stacking energy: -113.572 Base-Backbone interact. energy: 2.940 local terms energy: -121.639070 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -27.557 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: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -454.535967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.535967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750363 (E_RNA) where: Base-Base interactions energy: -328.929 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.019 local terms energy: -131.802532 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -31.832 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: 28 Temperature: 1.300000 Total energy: -419.844708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.844708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.281992 (E_RNA) where: Base-Base interactions energy: -324.138 where: short stacking energy: -124.557 Base-Backbone interact. energy: 0.441 local terms energy: -104.584778 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 8.437 (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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -326.256843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.256843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298382 (E_RNA) where: Base-Base interactions energy: -239.019 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.960 local terms energy: -102.319341 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 16.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -622.413498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.413498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.464248 (E_RNA) where: Base-Base interactions energy: -456.158 where: short stacking energy: -176.943 Base-Backbone interact. energy: -0.001 local terms energy: -166.305483 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -51.361 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -596.608164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876894 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.085 local terms energy: -152.765966 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -527.694517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.694517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.473651 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.082 local terms energy: -135.957999 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -36.212 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -493.535035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.535035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899535 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.054 local terms energy: -130.119120 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -531.474688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.823525 (E_RNA) where: Base-Base interactions energy: -394.347 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.292 local terms energy: -140.184340 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -514.392057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.392057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.776612 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -141.233 Base-Backbone interact. energy: 1.435 local terms energy: -128.102816 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -424.776134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.776134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.724090 (E_RNA) where: Base-Base interactions energy: -312.008 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.530 local terms energy: -117.186419 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -27.712 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: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -445.699875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.699875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.245876 (E_RNA) where: Base-Base interactions energy: -333.882 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.660 local terms energy: -121.704716 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -409.354098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.354098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.933572 (E_RNA) where: Base-Base interactions energy: -303.537 where: short stacking energy: -117.871 Base-Backbone interact. energy: 2.188 local terms energy: -115.584654 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 7.579 (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: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -335.183259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.183259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.516725 (E_RNA) where: Base-Base interactions energy: -245.548 where: short stacking energy: -73.281 Base-Backbone interact. energy: 0.748 local terms energy: -95.716829 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -22.011 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -593.201523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388190 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.005 local terms energy: -153.794347 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -615.114743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.114743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467194 (E_RNA) where: Base-Base interactions energy: -452.991 where: short stacking energy: -176.204 Base-Backbone interact. energy: -0.000 local terms energy: -162.607711 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -534.685292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.685292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.617351 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.297 local terms energy: -148.015358 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -502.246478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.021007 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.204 local terms energy: -138.684427 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -38.243 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -538.150854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569635 (E_RNA) where: Base-Base interactions energy: -406.883 where: short stacking energy: -155.057 Base-Backbone interact. energy: -1.557 local terms energy: -137.129834 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -517.309168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.309168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.882848 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -141.218 Base-Backbone interact. energy: 0.913 local terms energy: -136.140310 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -470.895495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.895495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830833 (E_RNA) where: Base-Base interactions energy: -353.145 where: short stacking energy: -138.381 Base-Backbone interact. energy: 0.307 local terms energy: -123.993496 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -406.176057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.176057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.260599 (E_RNA) where: Base-Base interactions energy: -314.363 where: short stacking energy: -126.928 Base-Backbone interact. energy: 1.692 local terms energy: -102.590019 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 9.085 (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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -412.946996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.946996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.925703 (E_RNA) where: Base-Base interactions energy: -310.457 where: short stacking energy: -103.311 Base-Backbone interact. energy: 0.617 local terms energy: -110.085804 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 6.979 (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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -323.321695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.321695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259136 (E_RNA) where: Base-Base interactions energy: -236.521 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.534 local terms energy: -109.203696 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 22.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -593.141981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252826 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.103 local terms energy: -153.124904 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -599.885887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.176414 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.002 local terms energy: -161.731743 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -532.173393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.300742 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.012 local terms energy: -138.126408 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -539.013413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.550440 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -143.463 Base-Backbone interact. energy: -1.841 local terms energy: -140.927301 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -505.290857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315359 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -138.392 Base-Backbone interact. energy: -0.615 local terms energy: -132.444768 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -511.271583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298782 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -147.673 Base-Backbone interact. energy: 0.049 local terms energy: -133.471083 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -481.407137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.407137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.387750 (E_RNA) where: Base-Base interactions energy: -352.460 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.940 local terms energy: -133.987933 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -407.266917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.266917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.250921 (E_RNA) where: Base-Base interactions energy: -297.588 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.123 local terms energy: -118.540528 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -413.131946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.131946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.798551 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.206 local terms energy: -102.788463 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -318.849966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.849966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.198134 (E_RNA) where: Base-Base interactions energy: -237.931 where: short stacking energy: -78.135 Base-Backbone interact. energy: -0.111 local terms energy: -97.156339 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 16.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -616.339178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.502671 (E_RNA) where: Base-Base interactions energy: -454.188 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.053 local terms energy: -162.261679 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -51.410 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: 32 Temperature: 0.950000 Total energy: -594.631351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649569 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.049 local terms energy: -155.394556 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -557.052116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197544 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.566 local terms energy: -136.497436 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -525.151208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.151208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313732 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.124 local terms energy: -138.216405 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -517.686221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.686221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419760 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -145.548 Base-Backbone interact. energy: 0.412 local terms energy: -132.332326 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -34.236 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -504.118551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.118551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.980272 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.085 local terms energy: -131.530299 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -477.793451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.681883 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.663 local terms energy: -123.063086 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -400.393100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.393100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.882682 (E_RNA) where: Base-Base interactions energy: -281.948 where: short stacking energy: -105.499 Base-Backbone interact. energy: 2.715 local terms energy: -127.649937 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -375.837639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.790975 (E_RNA) where: Base-Base interactions energy: -268.016 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.758 local terms energy: -119.017131 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 11.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -296.498198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.498198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.518388 (E_RNA) where: Base-Base interactions energy: -213.004 where: short stacking energy: -87.169 Base-Backbone interact. energy: 1.214 local terms energy: -98.727828 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 14.020 (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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -620.708241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.708241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.989107 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.000 local terms energy: -176.178589 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -52.299 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -588.649163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.301740 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.010 local terms energy: -162.782206 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -545.236229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194773 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.140 local terms energy: -141.754932 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -521.047773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599630 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -140.820 Base-Backbone interact. energy: -0.801 local terms energy: -139.961900 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -35.707 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -530.013100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.013100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.101697 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.523 local terms energy: -146.938110 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -490.379443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.379443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.846168 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -135.044 Base-Backbone interact. energy: -0.449 local terms energy: -138.166864 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -43.454 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: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -452.143056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.064075 (E_RNA) where: Base-Base interactions energy: -332.771 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.054 local terms energy: -125.239004 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -403.496060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.496060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.782210 (E_RNA) where: Base-Base interactions energy: -307.858 where: short stacking energy: -102.711 Base-Backbone interact. energy: 2.413 local terms energy: -104.337394 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 6.286 (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: 33 Temperature: 1.300000 Total energy: -379.029731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.706629 (E_RNA) where: Base-Base interactions energy: -275.090 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.673 local terms energy: -111.943530 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 8.677 (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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -315.436703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.436703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697615 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -75.988 Base-Backbone interact. energy: -1.120 local terms energy: -76.645646 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 15.261 (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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -617.987833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.987833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.140108 (E_RNA) where: Base-Base interactions energy: -448.871 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.001 local terms energy: -169.268046 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -586.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239682 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.163 local terms energy: -154.546703 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -525.525134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.525134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.240191 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -148.903 Base-Backbone interact. energy: 1.686 local terms energy: -141.780855 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.715 (S_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: -533.433893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.549227 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -148.541 Base-Backbone interact. energy: 1.177 local terms energy: -140.346732 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 5.115 (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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -523.764423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.764423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375703 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -147.467 Base-Backbone interact. energy: -1.324 local terms energy: -138.546314 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -496.012135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.012135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753238 (E_RNA) where: Base-Base interactions energy: -368.072 where: short stacking energy: -144.417 Base-Backbone interact. energy: 0.979 local terms energy: -140.659952 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -468.505456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790758 (E_RNA) where: Base-Base interactions energy: -352.325 where: short stacking energy: -134.501 Base-Backbone interact. energy: 4.375 local terms energy: -126.840641 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -390.647415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.647415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.682496 (E_RNA) where: Base-Base interactions energy: -296.577 where: short stacking energy: -111.190 Base-Backbone interact. energy: 1.019 local terms energy: -107.124226 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 12.035 (S_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: 34 Temperature: 1.300000 Total energy: -335.801408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.801408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.185123 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -87.517 Base-Backbone interact. energy: -0.366 local terms energy: -97.153062 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 11.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -366.993006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.993006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.221664 (E_RNA) where: Base-Base interactions energy: -260.691 where: short stacking energy: -95.874 Base-Backbone interact. energy: -0.305 local terms energy: -113.225412 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -612.157870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.401589 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.000 local terms energy: -171.223900 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.225 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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -593.252256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390165 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.213 local terms energy: -159.097742 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -533.340115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.340115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709416 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.010 local terms energy: -143.642059 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -536.185482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.959447 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -150.115 Base-Backbone interact. energy: 0.455 local terms energy: -137.290102 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -524.876019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.876019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.945734 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.742 local terms energy: -145.210376 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -489.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.362976 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -151.662 Base-Backbone interact. energy: 2.989 local terms energy: -132.308080 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -466.634640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.634640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.853499 (E_RNA) where: Base-Base interactions energy: -349.863 where: short stacking energy: -131.300 Base-Backbone interact. energy: 0.331 local terms energy: -124.320942 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -347.986968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.986968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.924182 (E_RNA) where: Base-Base interactions energy: -272.024 where: short stacking energy: -90.560 Base-Backbone interact. energy: 7.660 local terms energy: -95.560604 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 11.937 (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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -369.038653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.038653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.932457 (E_RNA) where: Base-Base interactions energy: -269.631 where: short stacking energy: -97.695 Base-Backbone interact. energy: 4.203 local terms energy: -110.504982 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 6.894 (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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -367.152598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277676 (E_RNA) where: Base-Base interactions energy: -275.693 where: short stacking energy: -94.949 Base-Backbone interact. energy: -1.730 local terms energy: -95.853936 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 6.125 (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: 36 Temperature: 0.900000 Total energy: -614.649359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.649359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.917111 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.002 local terms energy: -168.428766 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -51.452 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -589.883484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143783 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.254 local terms energy: -154.972627 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -536.327830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.327830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.828363 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -141.601 Base-Backbone interact. energy: 0.172 local terms energy: -143.407005 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.410 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -530.583019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619988 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.020 local terms energy: -138.829046 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.062 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -532.294166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.665873 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.454 local terms energy: -129.520141 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -512.602254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.602254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.188909 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -147.249 Base-Backbone interact. energy: 0.699 local terms energy: -145.247127 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 6.587 (S_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: 36 Temperature: 1.200000 Total energy: -447.903806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.012955 (E_RNA) where: Base-Base interactions energy: -334.697 where: short stacking energy: -132.290 Base-Backbone interact. energy: -1.147 local terms energy: -124.169023 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 12.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -358.205405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.336863 (E_RNA) where: Base-Base interactions energy: -275.907 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.888 local terms energy: -96.765539 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 15.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -398.486999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.486999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746183 (E_RNA) where: Base-Base interactions energy: -294.761 where: short stacking energy: -99.393 Base-Backbone interact. energy: 0.647 local terms energy: -109.632132 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -348.324049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.324049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.130132 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -97.191 Base-Backbone interact. energy: -0.417 local terms energy: -103.718241 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 13.806 (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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -608.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041349 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.041 local terms energy: -167.598510 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -586.536481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.536481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266801 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.213 local terms energy: -157.996842 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -46.358 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -545.071368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.071368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894393 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -154.202 Base-Backbone interact. energy: 1.682 local terms energy: -150.547125 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -543.218675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.218675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646235 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.756 local terms energy: -139.939124 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.458 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -523.569250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.569250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.431515 (E_RNA) where: Base-Base interactions energy: -388.117 where: short stacking energy: -149.591 Base-Backbone interact. energy: 0.906 local terms energy: -141.220692 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 4.862 (S_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: 37 Temperature: 1.150000 Total energy: -502.325961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.325961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.620831 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -142.527 Base-Backbone interact. energy: -1.325 local terms energy: -131.846136 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -40.607 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: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -449.355999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.355999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.759147 (E_RNA) where: Base-Base interactions energy: -326.359 where: short stacking energy: -123.545 Base-Backbone interact. energy: 1.923 local terms energy: -132.322735 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 7.403 (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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -470.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.791027 (E_RNA) where: Base-Base interactions energy: -360.330 where: short stacking energy: -129.581 Base-Backbone interact. energy: 2.743 local terms energy: -117.204512 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -30.975 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -340.687983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223964 (E_RNA) where: Base-Base interactions energy: -245.711 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.252 local terms energy: -109.260733 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -359.574663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.574663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.171532 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -106.594 Base-Backbone interact. energy: -1.508 local terms energy: -106.338661 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -613.025373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.025373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.176314 (E_RNA) where: Base-Base interactions energy: -452.326 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.002 local terms energy: -160.847532 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -47.929 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -584.668267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849483 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.063 local terms energy: -157.306362 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -46.104 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -545.555502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.555502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711345 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.448 local terms energy: -152.409722 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -536.950209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403551 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -151.530 Base-Backbone interact. energy: 0.598 local terms energy: -129.373511 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -37.260 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -512.404242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.404242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082498 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.075 local terms energy: -144.014064 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -508.164056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.164056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121547 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -140.850 Base-Backbone interact. energy: -1.278 local terms energy: -146.510929 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -488.485046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823385 (E_RNA) where: Base-Base interactions energy: -368.159 where: short stacking energy: -140.449 Base-Backbone interact. energy: 0.166 local terms energy: -121.829866 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -34.011 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -468.531617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.531617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.613501 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.254 local terms energy: -121.219554 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -354.669084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.669084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760432 (E_RNA) where: Base-Base interactions energy: -262.103 where: short stacking energy: -99.063 Base-Backbone interact. energy: -0.223 local terms energy: -103.434015 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -340.271442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.271442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.861292 (E_RNA) where: Base-Base interactions energy: -258.328 where: short stacking energy: -68.693 Base-Backbone interact. energy: 2.089 local terms energy: -93.621586 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -608.856656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.145400 (E_RNA) where: Base-Base interactions energy: -449.204 where: short stacking energy: -177.003 Base-Backbone interact. energy: -0.007 local terms energy: -159.933637 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -550.095486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474492 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.490 local terms energy: -153.822411 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 3.379 (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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -586.469421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779521 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.279 local terms energy: -150.020909 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -546.067914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797260 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.152 local terms energy: -144.282040 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -39.770 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -518.500384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.500384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.947078 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -152.242 Base-Backbone interact. energy: -1.154 local terms energy: -143.220048 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -40.755 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -497.320001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053252 (E_RNA) where: Base-Base interactions energy: -371.673 where: short stacking energy: -136.316 Base-Backbone interact. energy: 0.427 local terms energy: -126.806811 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -490.287551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.287551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.341652 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.557 local terms energy: -134.909268 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 5.054 (S_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: 39 Temperature: 1.250000 Total energy: -449.474685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.474685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.943183 (E_RNA) where: Base-Base interactions energy: -335.387 where: short stacking energy: -129.790 Base-Backbone interact. energy: 0.709 local terms energy: -120.265793 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -385.321012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.321012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.644747 (E_RNA) where: Base-Base interactions energy: -279.825 where: short stacking energy: -110.293 Base-Backbone interact. energy: 0.394 local terms energy: -117.213892 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -329.925242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.925242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.696314 (E_RNA) where: Base-Base interactions energy: -255.472 where: short stacking energy: -94.124 Base-Backbone interact. energy: 0.591 local terms energy: -89.815705 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 14.771 (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: 40 Temperature: 0.900000 Total energy: -617.132291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.132291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.413894 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.287 local terms energy: -173.833476 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.282 (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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -547.835922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.835922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910412 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -147.624 Base-Backbone interact. energy: 1.210 local terms energy: -156.399401 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 6.074 (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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -578.181573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.306480 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.154 local terms energy: -149.717588 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -43.908 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -549.395135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.395135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680959 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -151.693 Base-Backbone interact. energy: 0.604 local terms energy: -146.235550 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.391 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -519.973433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298318 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.194 local terms energy: -133.246895 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -512.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412307 (E_RNA) where: Base-Base interactions energy: -377.114 where: short stacking energy: -139.535 Base-Backbone interact. energy: 0.617 local terms energy: -136.915473 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -32.996 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -498.421426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.421426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.166243 (E_RNA) where: Base-Base interactions energy: -381.629 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.206 local terms energy: -118.331465 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -457.140418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.140418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.263908 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.353 local terms energy: -126.563659 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -353.853127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.853127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.072358 (E_RNA) where: Base-Base interactions energy: -262.331 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.083 local terms energy: -102.657844 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -321.663289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.663289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.798323 (E_RNA) where: Base-Base interactions energy: -243.007 where: short stacking energy: -80.280 Base-Backbone interact. energy: 2.782 local terms energy: -92.573546 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -622.137546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.137546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.394701 (E_RNA) where: Base-Base interactions energy: -453.298 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.000 local terms energy: -169.096465 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -593.046810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179819 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.568 local terms energy: -152.852799 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -44.977 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -551.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280896 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -154.910 Base-Backbone interact. energy: -1.238 local terms energy: -143.580697 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -551.278489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.278489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904880 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.274 local terms energy: -142.423979 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -40.587 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -529.099205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.475185 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.190 local terms energy: -134.011850 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -513.492803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.390386 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.092 local terms energy: -122.886465 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.227 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -500.543316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.543316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918881 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -145.132 Base-Backbone interact. energy: 0.647 local terms energy: -128.961077 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -474.458021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.112066 (E_RNA) where: Base-Base interactions energy: -361.633 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.868 local terms energy: -116.610707 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.106 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -402.782167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.782167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.814706 (E_RNA) where: Base-Base interactions energy: -302.644 where: short stacking energy: -116.114 Base-Backbone interact. energy: -0.665 local terms energy: -108.505433 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -321.424606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.103681 (E_RNA) where: Base-Base interactions energy: -239.444 where: short stacking energy: -93.239 Base-Backbone interact. energy: 4.598 local terms energy: -106.258489 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 19.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -620.864553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.864553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.961929 (E_RNA) where: Base-Base interactions energy: -454.176 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.002 local terms energy: -166.783851 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -597.160536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567261 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.729 local terms energy: -152.007059 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -546.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.992763 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.694 local terms energy: -141.132381 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -562.614673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.872142 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -159.069 Base-Backbone interact. energy: 1.109 local terms energy: -142.290063 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -40.197 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -521.184521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.184521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766394 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.098 local terms energy: -138.230405 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -514.604934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.604934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.040343 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -145.264 Base-Backbone interact. energy: -1.064 local terms energy: -139.427048 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 6.435 (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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -511.076288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.076288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930091 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.400 local terms energy: -122.223330 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.854 (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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -462.110918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.110918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.374688 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.315 local terms energy: -114.250193 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -406.494089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.494089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.446821 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -108.629 Base-Backbone interact. energy: 0.986 local terms energy: -109.902711 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -326.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.381085 (E_RNA) where: Base-Base interactions energy: -225.018 where: short stacking energy: -76.387 Base-Backbone interact. energy: 1.277 local terms energy: -116.639435 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 13.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -613.003501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.110591 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.164 local terms energy: -168.253381 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -594.522495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849657 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.374 local terms energy: -157.356566 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -561.474782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.474782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040082 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -156.367 Base-Backbone interact. energy: -1.050 local terms energy: -139.536840 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -529.357214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.992167 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.274 local terms energy: -137.228619 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -40.309 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -544.772751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.071091 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -155.295 Base-Backbone interact. energy: 1.380 local terms energy: -154.969881 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -515.557819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.557819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.987164 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -139.250 Base-Backbone interact. energy: 6.614 local terms energy: -144.111245 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -516.179744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.179744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.531584 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.633 local terms energy: -143.544957 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -463.195691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.195691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853707 (E_RNA) where: Base-Base interactions energy: -358.570 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.890 local terms energy: -107.393401 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -427.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.741106 (E_RNA) where: Base-Base interactions energy: -309.083 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.168 local terms energy: -125.489709 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -328.462270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.462270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193693 (E_RNA) where: Base-Base interactions energy: -247.388 where: short stacking energy: -90.668 Base-Backbone interact. energy: 8.366 local terms energy: -100.171125 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -616.295435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.295435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.579782 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.083 local terms energy: -168.515349 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.294 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -589.535851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857339 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -162.916 Base-Backbone interact. energy: 0.233 local terms energy: -150.446679 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -544.790292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.790292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266766 (E_RNA) where: Base-Base interactions energy: -399.788 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.465 local terms energy: -146.014066 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -564.520793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779567 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.385 local terms energy: -138.339444 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.259 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -543.056596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.910118 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.464 local terms energy: -134.567365 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -39.884 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -512.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.086893 (E_RNA) where: Base-Base interactions energy: -374.425 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.135 local terms energy: -140.526064 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.099 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -496.785687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.785687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.288764 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.573 local terms energy: -123.539037 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 4.503 (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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -452.312473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.312473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.342773 (E_RNA) where: Base-Base interactions energy: -344.240 where: short stacking energy: -122.969 Base-Backbone interact. energy: 5.749 local terms energy: -119.852124 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 6.030 (S_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: 44 Temperature: 1.300000 Total energy: -430.966204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.966204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.956374 (E_RNA) where: Base-Base interactions energy: -320.655 where: short stacking energy: -115.915 Base-Backbone interact. energy: 3.604 local terms energy: -120.905062 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -296.482878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.482878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.718839 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -86.361 Base-Backbone interact. energy: 1.808 local terms energy: -103.936098 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 17.236 (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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -610.952987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.952987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.320734 (E_RNA) where: Base-Base interactions energy: -445.619 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.002 local terms energy: -165.699436 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -587.011104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387230 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.360 local terms energy: -149.962545 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -534.269641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.539183 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.389 local terms energy: -139.243509 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -571.731022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.731022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942110 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.385 local terms energy: -147.528499 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -44.998 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: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -548.035618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.035618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501530 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.211 local terms energy: -139.356526 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.271 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -528.044744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.044744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.669825 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.186 local terms energy: -135.630748 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -508.085934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.085934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465532 (E_RNA) where: Base-Base interactions energy: -374.991 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.107 local terms energy: -136.368396 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -38.729 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -435.692089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.692089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094513 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -117.234 Base-Backbone interact. energy: -2.880 local terms energy: -127.440573 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -29.610 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: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -446.724531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.724531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.436995 (E_RNA) where: Base-Base interactions energy: -344.290 where: short stacking energy: -129.875 Base-Backbone interact. energy: 1.912 local terms energy: -112.059313 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -309.647530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.647530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.858001 (E_RNA) where: Base-Base interactions energy: -230.223 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.245 local terms energy: -89.314853 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -611.952934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.952934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199629 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.014 local terms energy: -166.912615 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.385 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -578.751292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.751292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027678 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.317 local terms energy: -146.754391 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -573.711798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466678 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -153.735 Base-Backbone interact. energy: 0.620 local terms energy: -153.930997 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.817 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -518.029350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.029350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.885918 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.410 local terms energy: -122.758918 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.248577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.248577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.532274 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -149.444 Base-Backbone interact. energy: 3.023 local terms energy: -137.787227 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -37.914 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -530.171535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.171535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642936 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.118 local terms energy: -139.903541 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 2.471 (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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -497.812505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.812505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713361 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.211 local terms energy: -134.473887 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -443.420664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.420664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.828683 (E_RNA) where: Base-Base interactions energy: -324.910 where: short stacking energy: -119.485 Base-Backbone interact. energy: 1.883 local terms energy: -125.802088 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -447.584441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.584441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828379 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.295 local terms energy: -110.497119 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -272.298038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.298038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.197615 (E_RNA) where: Base-Base interactions energy: -197.057 where: short stacking energy: -63.768 Base-Backbone interact. energy: -1.053 local terms energy: -90.086964 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 15.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -624.048815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.048815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.165969 (E_RNA) where: Base-Base interactions energy: -454.077 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.001 local terms energy: -170.088099 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -595.438397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639346 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.404 local terms energy: -150.661285 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.201 (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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -566.360931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889881 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.652 local terms energy: -146.702811 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.862 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -545.874896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395070 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.384 local terms energy: -145.537860 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -37.564 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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -511.143212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540533 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -145.147 Base-Backbone interact. energy: -1.006 local terms energy: -136.580972 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 7.397 (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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -530.377088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.098364 (E_RNA) where: Base-Base interactions energy: -383.184 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.518 local terms energy: -152.397107 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 5.721 (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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -524.337180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.846162 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -143.114 Base-Backbone interact. energy: 0.547 local terms energy: -126.485292 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -437.472496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.472496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.683496 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -121.300 Base-Backbone interact. energy: 0.882 local terms energy: -121.450830 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 5.211 (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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -443.429525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.429525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.549701 (E_RNA) where: Base-Base interactions energy: -326.597 where: short stacking energy: -121.007 Base-Backbone interact. energy: 3.969 local terms energy: -129.921447 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -288.929726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.929726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318481 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.121 local terms energy: -102.912089 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 21.389 (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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -597.826097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076244 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.270 local terms energy: -157.719077 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -614.110122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.110122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.311645 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -175.695 Base-Backbone interact. energy: -0.122 local terms energy: -166.860493 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -565.989938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217419 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -159.821 Base-Backbone interact. energy: 0.376 local terms energy: -143.531083 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -550.441076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.441076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681879 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.492 local terms energy: -142.987521 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -39.422 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -506.641892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.641892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.497267 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.190 local terms energy: -119.582467 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -533.193880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.761129 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.317 local terms energy: -138.358570 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -41.871 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -516.434963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.434963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.537897 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -140.416 Base-Backbone interact. energy: 0.587 local terms energy: -143.126180 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -465.267002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.267002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.802038 (E_RNA) where: Base-Base interactions energy: -346.258 where: short stacking energy: -126.116 Base-Backbone interact. energy: 0.550 local terms energy: -121.094613 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -417.378977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346108 (E_RNA) where: Base-Base interactions energy: -307.362 where: short stacking energy: -114.289 Base-Backbone interact. energy: 0.813 local terms energy: -117.796465 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -315.306450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.306450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.794203 (E_RNA) where: Base-Base interactions energy: -238.706 where: short stacking energy: -77.680 Base-Backbone interact. energy: 5.816 local terms energy: -93.904702 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -592.366187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.366187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.850986 (E_RNA) where: Base-Base interactions energy: -433.690 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.053 local terms energy: -159.108195 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -606.464027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537690 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.122 local terms energy: -162.128231 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -566.245861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773087 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -158.377 Base-Backbone interact. energy: 0.229 local terms energy: -147.150278 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -527.746188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.746188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083456 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.473 local terms energy: -134.345186 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.303849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.132518 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.266 local terms energy: -145.965806 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -506.303995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.303995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661495 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.158 local terms energy: -138.605631 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -41.677 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -516.237706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.100129 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.426 local terms energy: -137.180383 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.996 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: 49 Temperature: 1.250000 Total energy: -461.891438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.891438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.131368 (E_RNA) where: Base-Base interactions energy: -361.072 where: short stacking energy: -127.855 Base-Backbone interact. energy: 3.440 local terms energy: -109.500274 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -419.046729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.046729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.538024 (E_RNA) where: Base-Base interactions energy: -319.094 where: short stacking energy: -113.715 Base-Backbone interact. energy: 3.686 local terms energy: -110.129978 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -360.486023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.486023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.815278 (E_RNA) where: Base-Base interactions energy: -258.546 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.097 local terms energy: -116.171447 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 14.329 (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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -619.165426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.165426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.249570 (E_RNA) where: Base-Base interactions energy: -451.065 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.000 local terms energy: -168.184524 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -587.113688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.113688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147201 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -171.027 Base-Backbone interact. energy: 0.331 local terms energy: -148.480985 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -522.600721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.262469 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.304 local terms energy: -138.594611 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -556.846055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270471 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.541 local terms energy: -148.631853 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -545.135871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.135871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029747 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.520 local terms energy: -157.873432 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -38.355 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -521.119696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098256 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -148.446 Base-Backbone interact. energy: 0.805 local terms energy: -131.503246 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -529.104063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820373 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.490 local terms energy: -125.614459 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -35.153 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -473.489996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.109965 (E_RNA) where: Base-Base interactions energy: -349.592 where: short stacking energy: -131.342 Base-Backbone interact. energy: 3.587 local terms energy: -132.105236 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 4.620 (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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -425.860849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.860849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.775023 (E_RNA) where: Base-Base interactions energy: -314.312 where: short stacking energy: -119.452 Base-Backbone interact. energy: -2.219 local terms energy: -115.243520 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -350.598689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.598689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.493827 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -93.064 Base-Backbone interact. energy: 2.195 local terms energy: -85.343463 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 4.895 (S_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: 51 Temperature: 0.900000 Total energy: -612.563426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.563426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.021364 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.002 local terms energy: -168.640796 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -47.910 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -590.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500581 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.226 local terms energy: -152.214968 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -526.190906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.190906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.145524 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -142.934 Base-Backbone interact. energy: 1.150 local terms energy: -141.158692 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -564.669890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.669890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829951 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.487 local terms energy: -146.426178 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.655 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -532.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527168 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.609 local terms energy: -139.361668 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -515.277478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.277478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.723871 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.087 local terms energy: -138.533727 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -544.614262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744132 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.570 local terms energy: -147.002165 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -41.226 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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -483.163092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.235468 (E_RNA) where: Base-Base interactions energy: -349.823 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.849 local terms energy: -136.562784 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -424.485902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.485902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.316337 (E_RNA) where: Base-Base interactions energy: -327.286 where: short stacking energy: -115.076 Base-Backbone interact. energy: 7.222 local terms energy: -108.252281 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 3.830 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -372.420922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.420922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.229127 (E_RNA) where: Base-Base interactions energy: -268.599 where: short stacking energy: -88.405 Base-Backbone interact. energy: 2.280 local terms energy: -111.910116 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.274028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.274028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.537250 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -175.717 Base-Backbone interact. energy: -0.002 local terms energy: -156.946907 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.003 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -590.939486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383915 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.464 local terms energy: -156.415445 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.409 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: 52 Temperature: 1.000000 Total energy: -565.847456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.863870 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.371 local terms energy: -149.145766 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -42.967 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -534.991919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.991919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658116 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -150.179 Base-Backbone interact. energy: -1.869 local terms energy: -137.742703 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -521.380939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338861 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.092 local terms energy: -132.109501 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.024089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105482 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -148.812 Base-Backbone interact. energy: 5.974 local terms energy: -142.141886 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -533.170359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.170359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575616 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -152.784 Base-Backbone interact. energy: 0.442 local terms energy: -137.427894 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 4.405 (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: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -498.757554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.927956 (E_RNA) where: Base-Base interactions energy: -372.277 where: short stacking energy: -137.947 Base-Backbone interact. energy: -0.056 local terms energy: -131.595332 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.330 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: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -425.171949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.171949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.131949 (E_RNA) where: Base-Base interactions energy: -316.037 where: short stacking energy: -115.360 Base-Backbone interact. energy: 7.112 local terms energy: -121.206738 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -370.577665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.577665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.992228 (E_RNA) where: Base-Base interactions energy: -271.735 where: short stacking energy: -93.118 Base-Backbone interact. energy: 3.239 local terms energy: -109.496034 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.078506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.078506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.687532 (E_RNA) where: Base-Base interactions energy: -452.787 where: short stacking energy: -178.150 Base-Backbone interact. energy: -0.001 local terms energy: -159.899511 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -574.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819731 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -165.563 Base-Backbone interact. energy: -1.433 local terms energy: -150.696123 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 2.821 (S_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: -592.949775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127163 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.196 local terms energy: -159.435780 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -516.969480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671698 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.804 local terms energy: -140.105004 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -522.263873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.527899 (E_RNA) where: Base-Base interactions energy: -379.479 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.186 local terms energy: -148.862984 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -538.115296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.369765 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.091 local terms energy: -136.737100 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -538.511991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.511991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337752 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.836 local terms energy: -142.478304 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -510.171975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066860 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -145.951 Base-Backbone interact. energy: 0.469 local terms energy: -121.957867 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -415.292714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.292714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.195674 (E_RNA) where: Base-Base interactions energy: -305.704 where: short stacking energy: -112.033 Base-Backbone interact. energy: -0.557 local terms energy: -114.935120 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -27.449 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -382.679142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.679142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.105411 (E_RNA) where: Base-Base interactions energy: -274.358 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.106 local terms energy: -114.641747 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -25.554 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: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -607.748116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.043081 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.280 local terms energy: -163.358491 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -576.244135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.244135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.328041 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.435 local terms energy: -150.513881 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -581.718631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.976971 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.080 local terms energy: -155.306670 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -523.027977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880877 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.534 local terms energy: -138.770229 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 5.853 (S_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: 54 Temperature: 1.100000 Total energy: -542.120232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.120232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.750089 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -158.071 Base-Backbone interact. energy: 0.351 local terms energy: -133.505997 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -521.217516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.217516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.537170 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -141.103 Base-Backbone interact. energy: -0.263 local terms energy: -141.959919 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -41.780 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: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -521.030270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.030270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.137194 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -142.654 Base-Backbone interact. energy: 0.348 local terms energy: -142.634230 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -514.920970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.920970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054557 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -139.992 Base-Backbone interact. energy: 0.865 local terms energy: -130.294097 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.999 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -422.098652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.098652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.192894 (E_RNA) where: Base-Base interactions energy: -316.492 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.099 local terms energy: -109.602663 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -378.830356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.830356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286415 (E_RNA) where: Base-Base interactions energy: -273.169 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.174 local terms energy: -109.943616 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -610.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.005184 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.002 local terms energy: -163.199167 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -576.869772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147675 (E_RNA) where: Base-Base interactions energy: -425.454 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.456 local terms energy: -151.238139 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -46.101 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -581.163559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224871 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.033 local terms energy: -151.410795 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -551.064802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051665 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.292 local terms energy: -138.955044 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -523.820253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.867211 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.342 local terms energy: -141.328474 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -543.837935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.837935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431687 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -154.975 Base-Backbone interact. energy: 4.199 local terms energy: -135.785942 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -511.167988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.167988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569669 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.014 local terms energy: -134.465704 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -517.420790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.420790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.630122 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.561 local terms energy: -130.001169 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -448.308107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.308107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.967075 (E_RNA) where: Base-Base interactions energy: -333.836 where: short stacking energy: -118.237 Base-Backbone interact. energy: 1.140 local terms energy: -121.271270 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -350.720364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.720364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.097929 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -84.970 Base-Backbone interact. energy: -0.562 local terms energy: -106.131233 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -618.182704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.182704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.323660 (E_RNA) where: Base-Base interactions energy: -449.078 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.005 local terms energy: -169.240297 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -585.114361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549960 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -159.483 Base-Backbone interact. energy: -1.023 local terms energy: -153.916538 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -40.954 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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -569.108522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562401 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -153.643 Base-Backbone interact. energy: -1.107 local terms energy: -148.581319 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -40.592 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -577.419906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515365 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.155 local terms energy: -144.812492 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.811 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -544.541701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.541701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666978 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -155.338 Base-Backbone interact. energy: -1.679 local terms energy: -144.026140 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.125 (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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -536.039436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.039436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.641833 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.507 local terms energy: -136.398218 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -535.408692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.408692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.220541 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -158.419 Base-Backbone interact. energy: 0.232 local terms energy: -128.714950 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -502.223508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.429972 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.002 local terms energy: -148.961961 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -43.183 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -438.611875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.611875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.272967 (E_RNA) where: Base-Base interactions energy: -328.294 where: short stacking energy: -112.913 Base-Backbone interact. energy: 0.662 local terms energy: -117.640591 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 6.661 (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: 56 Temperature: 1.350000 Total energy: -426.170636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.170636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.859536 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -123.345 Base-Backbone interact. energy: 5.963 local terms energy: -114.603395 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -611.670095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049151 (E_RNA) where: Base-Base interactions energy: -454.424 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.004 local terms energy: -157.621064 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.482 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -588.987342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105664 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.630 local terms energy: -155.938737 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -579.895221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.895221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296824 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -162.344 Base-Backbone interact. energy: 0.698 local terms energy: -143.752742 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -41.401 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -578.291162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005082 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.008 local terms energy: -157.955663 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -544.359648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.359648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009083 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -147.703 Base-Backbone interact. energy: 1.208 local terms energy: -143.169009 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -544.549479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.549479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.061733 (E_RNA) where: Base-Base interactions energy: -399.652 where: short stacking energy: -149.873 Base-Backbone interact. energy: 3.771 local terms energy: -151.181018 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -39.897 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -527.274200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.340900 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -148.220 Base-Backbone interact. energy: 0.664 local terms energy: -129.090954 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -496.743695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.743695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012391 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -137.650 Base-Backbone interact. energy: -0.030 local terms energy: -127.013861 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.388 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -445.042988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.042988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.847652 (E_RNA) where: Base-Base interactions energy: -327.590 where: short stacking energy: -119.029 Base-Backbone interact. energy: -1.589 local terms energy: -118.668378 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -451.914717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.914717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.590542 (E_RNA) where: Base-Base interactions energy: -354.144 where: short stacking energy: -128.212 Base-Backbone interact. energy: 1.787 local terms energy: -109.234063 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 9.676 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -593.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249994 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.286 local terms energy: -159.430266 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -614.746747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.746747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.031077 (E_RNA) where: Base-Base interactions energy: -455.753 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.239 local terms energy: -159.038580 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -581.541640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102296 (E_RNA) where: Base-Base interactions energy: -422.769 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.213 local terms energy: -159.120087 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -560.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064129 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.521 local terms energy: -155.406176 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -41.751 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -546.082686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449659 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -148.341 Base-Backbone interact. energy: 0.543 local terms energy: -146.303688 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -532.131283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031653 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.309 local terms energy: -141.774059 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 3.900 (S_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: 58 Temperature: 1.200000 Total energy: -517.705322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.810039 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.004 local terms energy: -126.548966 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -521.906863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.906863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.489102 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.870 local terms energy: -125.683747 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -447.482118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.482118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.500304 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -117.159 Base-Backbone interact. energy: 0.109 local terms energy: -117.244908 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -447.048576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.048576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.161457 (E_RNA) where: Base-Base interactions energy: -342.309 where: short stacking energy: -133.340 Base-Backbone interact. energy: 3.019 local terms energy: -111.871737 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -33.015 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -593.154761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485821 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.285 local terms energy: -161.870296 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -610.596633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.596633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.647539 (E_RNA) where: Base-Base interactions energy: -446.730 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.042 local terms energy: -163.874901 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -593.823596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044840 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.663 local terms energy: -162.860212 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -556.162438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.162438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621179 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -155.458 Base-Backbone interact. energy: 0.281 local terms energy: -143.589752 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -550.945557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669004 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -153.126 Base-Backbone interact. energy: 5.310 local terms energy: -142.696453 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -41.192 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -499.076529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543900 (E_RNA) where: Base-Base interactions energy: -374.264 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.399 local terms energy: -125.880090 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -533.471003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159077 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -150.154 Base-Backbone interact. energy: 0.381 local terms energy: -133.380342 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -524.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.494041 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.472 local terms energy: -131.719982 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -445.493779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.493779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.422515 (E_RNA) where: Base-Base interactions energy: -337.379 where: short stacking energy: -122.577 Base-Backbone interact. energy: -1.498 local terms energy: -113.545887 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 6.929 (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: 59 Temperature: 1.350000 Total energy: -461.791839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.791839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.117127 (E_RNA) where: Base-Base interactions energy: -344.935 where: short stacking energy: -129.391 Base-Backbone interact. energy: 1.086 local terms energy: -121.268608 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -611.254953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.254953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.279392 (E_RNA) where: Base-Base interactions energy: -454.944 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.002 local terms energy: -156.333230 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -592.013641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.109969 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.276 local terms energy: -162.103638 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -594.362087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730375 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -172.627 Base-Backbone interact. energy: 0.414 local terms energy: -160.786372 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -565.402393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.003651 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -156.656 Base-Backbone interact. energy: 0.159 local terms energy: -140.415297 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -41.060 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -562.016256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685494 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -152.281 Base-Backbone interact. energy: 1.188 local terms energy: -149.731561 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -504.634693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.999755 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.103 local terms energy: -135.236603 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -528.770751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.770751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340185 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.108 local terms energy: -139.770145 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -522.044580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.044580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443078 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.628 local terms energy: -123.582814 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -42.232 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -472.527117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.527117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974570 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -126.743 Base-Backbone interact. energy: 0.103 local terms energy: -122.924564 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 4.447 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -417.087738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.087738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.687032 (E_RNA) where: Base-Base interactions energy: -328.683 where: short stacking energy: -121.744 Base-Backbone interact. energy: 3.365 local terms energy: -94.368457 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -611.550525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.550525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.678608 (E_RNA) where: Base-Base interactions energy: -453.861 where: short stacking energy: -179.829 Base-Backbone interact. energy: -0.001 local terms energy: -157.816979 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -594.320946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540928 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.278 local terms energy: -162.882267 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -594.530214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750019 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -169.340 Base-Backbone interact. energy: 2.400 local terms energy: -159.255832 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -561.032944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.032944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270293 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -156.126 Base-Backbone interact. energy: 0.599 local terms energy: -138.063470 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -543.988471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514135 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -150.044 Base-Backbone interact. energy: 0.223 local terms energy: -135.899743 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -37.472 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -546.861244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238613 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -143.902 Base-Backbone interact. energy: 1.542 local terms energy: -147.182339 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -43.433 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -483.829421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.829421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.366157 (E_RNA) where: Base-Base interactions energy: -363.699 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.253 local terms energy: -126.414057 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -492.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.032939 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.098 local terms energy: -119.011828 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -35.621 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -523.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.553580 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.595 local terms energy: -134.186803 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -421.585389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.585389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091023 (E_RNA) where: Base-Base interactions energy: -325.770 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.612 local terms energy: -99.709399 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -617.341184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.341184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.385370 (E_RNA) where: Base-Base interactions energy: -454.332 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.292 local terms energy: -162.761381 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -598.159904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423399 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.572 local terms energy: -162.131046 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -601.227436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.227436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586914 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.085 local terms energy: -157.200775 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -563.116001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448197 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -152.801 Base-Backbone interact. energy: 2.144 local terms energy: -150.921105 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -551.472730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133316 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -156.085 Base-Backbone interact. energy: 1.585 local terms energy: -143.908709 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -552.450618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071457 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -148.684 Base-Backbone interact. energy: 0.422 local terms energy: -141.313011 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -501.685609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.685609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.658662 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.425 local terms energy: -127.784388 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -462.918004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.918004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.984686 (E_RNA) where: Base-Base interactions energy: -342.487 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.160 local terms energy: -128.337763 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -533.573863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.738644 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.367 local terms energy: -120.808885 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -400.492238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.492238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.229765 (E_RNA) where: Base-Base interactions energy: -293.311 where: short stacking energy: -102.114 Base-Backbone interact. energy: 0.252 local terms energy: -113.170241 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.976162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151063 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.002 local terms energy: -164.126450 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -598.732263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876450 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.038 local terms energy: -156.383487 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.144 (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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -577.314008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562235 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.391 local terms energy: -148.409093 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -563.610420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540048 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -152.593 Base-Backbone interact. energy: 0.819 local terms energy: -146.285155 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -42.162 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -556.450156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042866 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.045 local terms energy: -139.341158 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -539.528363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.528363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.269998 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.680 local terms energy: -139.469756 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 2.742 (S_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: -527.859264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.859264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216387 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -152.541 Base-Backbone interact. energy: 8.374 local terms energy: -137.825568 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -530.959532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.959532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.447063 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.397 local terms energy: -137.705673 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -471.833330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.613097 (E_RNA) where: Base-Base interactions energy: -360.415 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.298 local terms energy: -119.227279 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -408.545732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.545732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.833531 (E_RNA) where: Base-Base interactions energy: -306.521 where: short stacking energy: -103.040 Base-Backbone interact. energy: 0.023 local terms energy: -104.336082 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -620.334231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.334231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.345171 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.002 local terms energy: -171.309748 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -612.048289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.048289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182997 (E_RNA) where: Base-Base interactions energy: -446.875 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.363 local terms energy: -164.944449 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -51.814 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -569.919780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269893 (E_RNA) where: Base-Base interactions energy: -422.395 where: short stacking energy: -163.005 Base-Backbone interact. energy: 0.692 local terms energy: -148.566960 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.151 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: 64 Temperature: 1.050000 Total energy: -586.161589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341058 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.529 local terms energy: -154.183807 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -538.571743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.571743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822228 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -149.855 Base-Backbone interact. energy: 1.577 local terms energy: -138.408598 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -534.876492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.876492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381719 (E_RNA) where: Base-Base interactions energy: -387.693 where: short stacking energy: -146.921 Base-Backbone interact. energy: 2.095 local terms energy: -150.859807 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -518.657114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.657114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.399750 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -143.229 Base-Backbone interact. energy: 1.785 local terms energy: -144.118810 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.750 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -517.289757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.289757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.145832 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.398 local terms energy: -116.450158 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.856 (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: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -452.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.697960 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.194 local terms energy: -126.176694 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -469.432142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.511002 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -135.055 Base-Backbone interact. energy: 0.254 local terms energy: -99.606274 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -615.455965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.455965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.642438 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.068 local terms energy: -172.481043 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -612.321651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.321651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.822331 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -178.955 Base-Backbone interact. energy: -0.041 local terms energy: -160.146224 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -583.591690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.612546 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -159.911 Base-Backbone interact. energy: -1.052 local terms energy: -148.444061 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -40.694 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -575.672736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.203679 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.248 local terms energy: -151.131635 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -546.184206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.184206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.036406 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -154.669 Base-Backbone interact. energy: -1.783 local terms energy: -135.600851 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -552.096694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.096694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520933 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.527 local terms energy: -136.323390 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -41.387 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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -516.133777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.941999 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.582 local terms energy: -133.068918 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -503.320942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.320942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.759953 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.196 local terms energy: -128.747704 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -437.483569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.483569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.439917 (E_RNA) where: Base-Base interactions energy: -330.816 where: short stacking energy: -124.201 Base-Backbone interact. energy: -1.505 local terms energy: -108.118389 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -478.296175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.531439 (E_RNA) where: Base-Base interactions energy: -351.714 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.215 local terms energy: -131.430377 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -618.188138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.188138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.241785 (E_RNA) where: Base-Base interactions energy: -452.520 where: short stacking energy: -174.566 Base-Backbone interact. energy: -0.001 local terms energy: -165.720618 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -601.888217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067266 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.012 local terms energy: -157.524925 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -571.702680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042059 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.380 local terms energy: -138.759440 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.874 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -565.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994577 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -155.231 Base-Backbone interact. energy: 0.489 local terms energy: -145.534891 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -39.758 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -553.560877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875106 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -157.893 Base-Backbone interact. energy: 1.256 local terms energy: -143.066380 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -41.010 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: 66 Temperature: 1.150000 Total energy: -514.318977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093486 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -145.821 Base-Backbone interact. energy: 1.104 local terms energy: -135.428502 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -535.278816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.449221 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.449 local terms energy: -123.813981 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -496.665403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.795537 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -136.003 Base-Backbone interact. energy: 1.563 local terms energy: -134.938950 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -473.039054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.039054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.157268 (E_RNA) where: Base-Base interactions energy: -351.187 where: short stacking energy: -121.244 Base-Backbone interact. energy: -0.073 local terms energy: -122.897002 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -37.787 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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -465.738608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.738608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.097882 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -130.048 Base-Backbone interact. energy: 0.452 local terms energy: -108.186727 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -607.105924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494223 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.042 local terms energy: -171.730517 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.043 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -594.731699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877121 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.374 local terms energy: -157.710510 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -595.653230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.653230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822433 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.000 local terms energy: -153.592531 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.397 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.126683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434820 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -153.706 Base-Backbone interact. energy: 1.263 local terms energy: -153.377846 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.676966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.586403 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -160.451 Base-Backbone interact. energy: 0.929 local terms energy: -149.872553 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -41.315 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: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -564.352347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.494915 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.624 local terms energy: -143.677411 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -43.369 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: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -516.865400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.757803 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.773 local terms energy: -127.465323 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.892 (S_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: 67 Temperature: 1.250000 Total energy: -492.942838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.942838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491115 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.040 local terms energy: -119.469664 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -469.625139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.625139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.513379 (E_RNA) where: Base-Base interactions energy: -338.961 where: short stacking energy: -128.955 Base-Backbone interact. energy: 0.340 local terms energy: -134.891709 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -503.101448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.101448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.407422 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -137.972 Base-Backbone interact. energy: 0.599 local terms energy: -126.486815 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -618.440320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.440320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.523881 (E_RNA) where: Base-Base interactions energy: -450.133 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.001 local terms energy: -168.390545 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -603.722368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975261 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.312 local terms energy: -158.908097 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -594.934678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.934678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.146805 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.239 local terms energy: -153.373326 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -576.672946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.534378 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.302 local terms energy: -148.523809 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -40.932 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -560.395818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156638 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.488 local terms energy: -142.121316 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -545.218921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849248 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.169 local terms energy: -136.044745 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -494.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.740423 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -138.455 Base-Backbone interact. energy: 3.774 local terms energy: -130.709869 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 4.618 (S_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: 68 Temperature: 1.250000 Total energy: -537.255501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.606374 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -160.281 Base-Backbone interact. energy: 2.931 local terms energy: -131.779217 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.701 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -482.369509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.369509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998666 (E_RNA) where: Base-Base interactions energy: -356.886 where: short stacking energy: -132.115 Base-Backbone interact. energy: -1.629 local terms energy: -125.483781 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -448.829274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.829274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.667692 (E_RNA) where: Base-Base interactions energy: -336.640 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.220 local terms energy: -115.918045 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -614.256943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.256943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445232 (E_RNA) where: Base-Base interactions energy: -454.867 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.240 local terms energy: -159.338559 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -607.628665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196133 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.321 local terms energy: -170.095159 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -48.665 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -586.622446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.622446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868254 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.244 local terms energy: -159.553787 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -572.549853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.549853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603980 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.442 local terms energy: -146.166829 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -556.494476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021712 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -157.172 Base-Backbone interact. energy: 0.652 local terms energy: -140.946714 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -546.151126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.151126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.685934 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -156.244 Base-Backbone interact. energy: 2.997 local terms energy: -135.643724 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -34.264 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -507.559570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.559570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.219951 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.107 local terms energy: -131.133842 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.455 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -506.397423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.397423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916878 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.556 local terms energy: -121.247607 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.126 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: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -517.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.023105 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.033 local terms energy: -112.602987 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -448.673080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.342144 (E_RNA) where: Base-Base interactions energy: -332.956 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.114 local terms energy: -121.816938 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -616.477348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.477348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.606279 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.002 local terms energy: -172.708441 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -52.033 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: 70 Temperature: 0.950000 Total energy: -603.566907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.566907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002778 (E_RNA) where: Base-Base interactions energy: -443.500 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.291 local terms energy: -160.212172 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.744 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -575.287364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213713 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.386 local terms energy: -149.576415 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -565.085470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.673797 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.585 local terms energy: -154.723903 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -550.718739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293268 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -150.590 Base-Backbone interact. energy: 1.875 local terms energy: -136.980667 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -551.062252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.062252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559617 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -152.060 Base-Backbone interact. energy: 0.845 local terms energy: -140.231567 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -494.655003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.655003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.387548 (E_RNA) where: Base-Base interactions energy: -367.022 where: short stacking energy: -136.020 Base-Backbone interact. energy: 0.027 local terms energy: -131.393161 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -493.483875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.483875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.104571 (E_RNA) where: Base-Base interactions energy: -378.409 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.117 local terms energy: -116.578503 where: bonds (distance) C4'-P energy: -3.209 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -532.736136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.221415 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.968 local terms energy: -140.365722 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -439.380926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.380926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.091347 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.332 local terms energy: -124.063337 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -615.717575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.717575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.879979 (E_RNA) where: Base-Base interactions energy: -449.905 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.043 local terms energy: -165.932458 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -52.143 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: 71 Temperature: 0.950000 Total energy: -590.823707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947303 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.930 local terms energy: -160.454242 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -595.254861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.254861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326304 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.001 local terms energy: -152.815809 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -563.591713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711173 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.315 local terms energy: -147.969505 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -552.418621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.418621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669006 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -156.833 Base-Backbone interact. energy: 1.107 local terms energy: -136.254372 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -551.948524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.738743 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -156.423 Base-Backbone interact. energy: 1.022 local terms energy: -146.113423 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -525.550086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179184 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -143.147 Base-Backbone interact. energy: -0.597 local terms energy: -131.517676 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -37.767 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -514.394852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.394852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410422 (E_RNA) where: Base-Base interactions energy: -386.934 where: short stacking energy: -144.530 Base-Backbone interact. energy: -1.209 local terms energy: -128.266897 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -42.649 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -486.839782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.436460 (E_RNA) where: Base-Base interactions energy: -362.708 where: short stacking energy: -131.756 Base-Backbone interact. energy: 0.299 local terms energy: -125.027785 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -35.570 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -429.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.319978 (E_RNA) where: Base-Base interactions energy: -327.132 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.174 local terms energy: -111.506647 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -616.428166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.428166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.487110 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.001 local terms energy: -173.221253 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -579.880311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307934 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.540 local terms energy: -157.999640 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -596.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171551 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.014 local terms energy: -153.501591 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.267 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -573.455616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.890600 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -160.803 Base-Backbone interact. energy: 1.045 local terms energy: -151.534631 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -43.715 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -550.389557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.829895 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -157.242 Base-Backbone interact. energy: 0.644 local terms energy: -146.436648 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -545.407446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745791 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -151.698 Base-Backbone interact. energy: 0.083 local terms energy: -141.960361 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -37.978 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -524.372889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118748 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -143.748 Base-Backbone interact. energy: 0.602 local terms energy: -138.301557 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -37.285 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -518.724503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.724503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.212008 (E_RNA) where: Base-Base interactions energy: -389.221 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.274 local terms energy: -129.716486 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -37.533 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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -483.673293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.673293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.558728 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -133.522 Base-Backbone interact. energy: 0.575 local terms energy: -119.449382 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -448.501102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.126131 (E_RNA) where: Base-Base interactions energy: -334.368 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.123 local terms energy: -115.635051 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 1.625 (S_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: 73 Temperature: 0.900000 Total energy: -624.561631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.561631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.056625 (E_RNA) where: Base-Base interactions energy: -450.497 where: short stacking energy: -177.897 Base-Backbone interact. energy: -0.126 local terms energy: -174.433705 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -609.271742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522384 (E_RNA) where: Base-Base interactions energy: -449.280 where: short stacking energy: -167.602 Base-Backbone interact. energy: 1.228 local terms energy: -161.470365 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -573.292777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.292777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648619 (E_RNA) where: Base-Base interactions energy: -423.826 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.325 local terms energy: -149.497305 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -44.267 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -583.206992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283705 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.391 local terms energy: -156.131846 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -45.104 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -559.967235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341875 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.580 local terms energy: -139.904088 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -548.087180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.640072 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -159.025 Base-Backbone interact. energy: 5.912 local terms energy: -138.650160 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -39.274 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: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -526.306817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.508708 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.760 local terms energy: -132.862657 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -493.855457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947082 (E_RNA) where: Base-Base interactions energy: -362.656 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.507 local terms energy: -131.784144 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.861 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -514.405281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.405281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.842095 (E_RNA) where: Base-Base interactions energy: -368.706 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.497 local terms energy: -146.639084 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -468.905206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.905206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.243144 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.332 local terms energy: -114.189613 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.258 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -614.676969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.676969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.802042 (E_RNA) where: Base-Base interactions energy: -446.577 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.157 local terms energy: -168.068914 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -610.234524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.234524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689741 (E_RNA) where: Base-Base interactions energy: -445.441 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.016 local terms energy: -165.232687 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.157 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -580.896340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486719 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -159.579 Base-Backbone interact. energy: 0.505 local terms energy: -156.024818 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -45.171 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: 74 Temperature: 1.050000 Total energy: -573.557248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928067 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.317 local terms energy: -139.303864 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -554.197410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.197410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419434 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.320 local terms energy: -140.589875 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -42.825 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -542.250211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.250211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.175767 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -150.482 Base-Backbone interact. energy: 0.106 local terms energy: -133.969660 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -541.898367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.898367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200062 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -146.982 Base-Backbone interact. energy: 1.512 local terms energy: -142.803155 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -508.537691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.513135 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -141.068 Base-Backbone interact. energy: 0.193 local terms energy: -131.407396 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -470.044060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.044060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601596 (E_RNA) where: Base-Base interactions energy: -346.320 where: short stacking energy: -130.805 Base-Backbone interact. energy: -2.596 local terms energy: -124.685803 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -490.748848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.923702 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -139.460 Base-Backbone interact. energy: 4.895 local terms energy: -115.600516 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -609.051082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.200971 (E_RNA) where: Base-Base interactions energy: -452.179 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.003 local terms energy: -157.227798 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -615.890971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.890971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.007395 (E_RNA) where: Base-Base interactions energy: -452.705 where: short stacking energy: -175.505 Base-Backbone interact. energy: -0.005 local terms energy: -163.409378 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -583.719380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.137337 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.583 local terms energy: -159.007346 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -551.262448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632890 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.334 local terms energy: -139.323727 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -575.084795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434369 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.246 local terms energy: -149.225029 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -561.636379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061129 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.341 local terms energy: -144.652306 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -42.314 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: 75 Temperature: 1.200000 Total energy: -527.970901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.207832 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.195 local terms energy: -143.712945 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -488.138503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.138503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.298702 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -135.842 Base-Backbone interact. energy: 5.876 local terms energy: -128.040344 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -467.982376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779136 (E_RNA) where: Base-Base interactions energy: -350.917 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.134 local terms energy: -119.728356 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -32.542 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: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -501.844197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.844197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.692808 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.270 local terms energy: -132.427254 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.652392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.652392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.884844 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.001 local terms energy: -163.240972 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -611.860796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.860796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.172867 (E_RNA) where: Base-Base interactions energy: -456.528 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.157 local terms energy: -155.487902 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.981 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -557.177472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.177472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.617281 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.217 local terms energy: -147.105813 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -571.706191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078875 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.662 local terms energy: -156.331889 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -551.719887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.373101 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -156.711 Base-Backbone interact. energy: 0.015 local terms energy: -140.978830 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -566.114119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.114119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.450294 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.149 local terms energy: -147.727247 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.723 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: 76 Temperature: 1.200000 Total energy: -526.637949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.637949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132830 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.148 local terms energy: -134.540619 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -519.792658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.792658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015959 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -141.572 Base-Backbone interact. energy: 1.478 local terms energy: -138.036717 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -509.069307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.069307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.688848 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -139.915 Base-Backbone interact. energy: 4.560 local terms energy: -138.458155 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -447.011072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.011072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.313916 (E_RNA) where: Base-Base interactions energy: -337.835 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.042 local terms energy: -117.241986 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -616.329791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.329791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.568948 (E_RNA) where: Base-Base interactions energy: -450.039 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.000 local terms energy: -166.529094 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -604.680979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786688 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.008 local terms energy: -170.334739 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -546.598039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998497 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -154.732 Base-Backbone interact. energy: 1.165 local terms energy: -141.628578 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -577.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320695 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.836 local terms energy: -150.858199 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -42.407 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: 77 Temperature: 1.100000 Total energy: -546.766388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443974 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -159.418 Base-Backbone interact. energy: 1.647 local terms energy: -138.855634 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -548.745543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230524 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -151.106 Base-Backbone interact. energy: -1.041 local terms energy: -142.558699 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -552.685156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943247 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.177 local terms energy: -139.621612 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -46.187 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: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -522.717683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.717683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675054 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.819 local terms energy: -135.849221 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -38.444 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -492.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.043648 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -134.934 Base-Backbone interact. energy: 4.635 local terms energy: -122.176339 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -471.138959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.808695 (E_RNA) where: Base-Base interactions energy: -359.071 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.192 local terms energy: -115.102211 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -614.335547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.335547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.401444 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.043 local terms energy: -169.548848 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -609.085627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.085627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471701 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.006 local terms energy: -171.545568 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -584.788998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289457 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.438 local terms energy: -149.316475 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -545.352011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.352011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000357 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -155.820 Base-Backbone interact. energy: 1.282 local terms energy: -139.506327 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.707 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: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -550.718622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400304 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.417 local terms energy: -144.924424 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -539.951439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.951439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561527 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -147.269 Base-Backbone interact. energy: 1.015 local terms energy: -139.932915 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -547.589637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.589637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227167 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.078 local terms energy: -134.668378 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -516.420609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.420609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.832347 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -146.645 Base-Backbone interact. energy: 0.034 local terms energy: -128.903863 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 2.412 (S_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: 78 Temperature: 1.300000 Total energy: -502.595455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.595455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.929544 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -147.303 Base-Backbone interact. energy: -1.291 local terms energy: -113.213930 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -482.120705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.066233 (E_RNA) where: Base-Base interactions energy: -370.950 where: short stacking energy: -140.206 Base-Backbone interact. energy: 1.098 local terms energy: -118.214014 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 5.946 (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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -625.952569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.952569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480657 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -178.842 Base-Backbone interact. energy: -0.000 local terms energy: -174.096570 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -50.932 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -608.324787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660043 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.001 local terms energy: -169.680825 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -578.130883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330081 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -159.349 Base-Backbone interact. energy: 1.059 local terms energy: -155.053813 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -552.626023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.626023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.964804 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -153.361 Base-Backbone interact. energy: 0.486 local terms energy: -141.811517 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -38.962 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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -542.314773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.314773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983360 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -147.081 Base-Backbone interact. energy: 2.163 local terms energy: -140.341235 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -557.207744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574651 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -150.034 Base-Backbone interact. energy: 0.234 local terms energy: -149.988145 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -46.834 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -526.971150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.971150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.470007 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -151.635 Base-Backbone interact. energy: -1.098 local terms energy: -147.936598 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -504.894894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.894894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.157043 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -134.809 Base-Backbone interact. energy: -2.448 local terms energy: -125.785828 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -495.025789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.464023 (E_RNA) where: Base-Base interactions energy: -359.385 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.359 local terms energy: -136.719197 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -36.410 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -448.609647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.609647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.485477 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.329 local terms energy: -128.006357 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -615.049426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.049426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.479106 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.042 local terms energy: -168.029828 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.230 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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -617.447046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.447046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.750370 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.122 local terms energy: -173.270580 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -561.588257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.094485 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -156.089 Base-Backbone interact. energy: 2.293 local terms energy: -149.887668 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -42.650 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -578.239632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771616 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.585 local terms energy: -154.697919 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -579.446896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.029525 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -144.262852 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -529.481638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.481638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.105992 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.027 local terms energy: -136.659054 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -498.177869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.177869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.395474 (E_RNA) where: Base-Base interactions energy: -368.236 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.227 local terms energy: -130.932592 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -517.788340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098874 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.769 local terms energy: -128.059977 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -447.387730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.387730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.965591 (E_RNA) where: Base-Base interactions energy: -332.563 where: short stacking energy: -130.514 Base-Backbone interact. energy: 0.782 local terms energy: -122.183952 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -509.724832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.724832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136700 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.393 local terms energy: -130.592600 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -612.059490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135229 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.082 local terms energy: -166.041748 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -597.021910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.021910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201042 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.172 local terms energy: -160.022963 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.128 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -566.468241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.468241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.202531 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.435 local terms energy: -146.214179 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -39.096 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -575.721394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791767 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.635 local terms energy: -146.965474 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -570.783293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966571 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.001 local terms energy: -132.704059 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -538.633107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.633107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.606385 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.166 local terms energy: -140.201367 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -40.276 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -523.523838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115042 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -144.060 Base-Backbone interact. energy: -1.476 local terms energy: -135.066371 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -530.147756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.841736 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -141.400 Base-Backbone interact. energy: 10.773 local terms energy: -148.045018 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -467.059936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.059936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.619543 (E_RNA) where: Base-Base interactions energy: -342.774 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.761 local terms energy: -130.084154 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -496.470134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.470134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476869 (E_RNA) where: Base-Base interactions energy: -377.119 where: short stacking energy: -139.441 Base-Backbone interact. energy: 5.078 local terms energy: -125.436246 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -36.512 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -618.884107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.884107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.894027 (E_RNA) where: Base-Base interactions energy: -458.463 where: short stacking energy: -178.713 Base-Backbone interact. energy: -0.003 local terms energy: -160.803716 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -605.755636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.755636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.137333 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.001 local terms energy: -166.360909 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -587.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837122 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.732 local terms energy: -149.538866 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -564.662934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110561 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -156.226 Base-Backbone interact. energy: 0.574 local terms energy: -143.098200 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -588.111256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.437257 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.195 local terms energy: -157.858649 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.839 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -542.686178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340523 (E_RNA) where: Base-Base interactions energy: -410.277 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.184 local terms energy: -133.878734 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -540.886252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.886252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345480 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -156.817 Base-Backbone interact. energy: 1.358 local terms energy: -137.034023 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -495.325121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.325121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.776354 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -135.186 Base-Backbone interact. energy: 1.222 local terms energy: -118.889641 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -492.135300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.135300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684706 (E_RNA) where: Base-Base interactions energy: -366.330 where: short stacking energy: -130.756 Base-Backbone interact. energy: 1.196 local terms energy: -132.550026 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 5.549 (S_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: 82 Temperature: 1.350000 Total energy: -442.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.382079 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.052 local terms energy: -132.034921 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -612.803652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.803652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.877115 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.281 local terms energy: -167.878973 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -591.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.199678 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.244 local terms energy: -157.897719 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -44.695 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: 83 Temperature: 1.000000 Total energy: -592.110518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542872 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.001 local terms energy: -151.863561 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -595.276322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.276322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644257 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.011 local terms energy: -151.778225 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.545 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -559.796581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.122441 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.840 local terms energy: -140.470685 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.538 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -521.379587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.379587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526971 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -148.782 Base-Backbone interact. energy: 0.174 local terms energy: -127.315683 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -519.849695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.886461 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -153.397 Base-Backbone interact. energy: 4.552 local terms energy: -145.097877 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -39.827 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -514.411277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302881 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -138.191 Base-Backbone interact. energy: 1.543 local terms energy: -130.678020 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -39.346 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -494.080808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.080808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.223977 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -132.086 Base-Backbone interact. energy: 2.774 local terms energy: -131.769831 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -460.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.052865 (E_RNA) where: Base-Base interactions energy: -343.077 where: short stacking energy: -120.764 Base-Backbone interact. energy: 0.245 local terms energy: -121.352589 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -615.945585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.042730 (E_RNA) where: Base-Base interactions energy: -459.438 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.604324 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -594.194138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.242636 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.614 local terms energy: -162.784915 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -586.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319888 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.013 local terms energy: -150.772355 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -575.519886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917234 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.011 local terms energy: -140.510629 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -537.769613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.769613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520165 (E_RNA) where: Base-Base interactions energy: -398.660 where: short stacking energy: -148.242 Base-Backbone interact. energy: 1.947 local terms energy: -143.807531 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -533.219108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.219108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.634180 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.111 local terms energy: -136.806934 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -42.265 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -505.710056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.667054 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -141.287 Base-Backbone interact. energy: 2.408 local terms energy: -133.986003 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -493.627791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.627791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.706124 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -138.074 Base-Backbone interact. energy: 1.208 local terms energy: -130.898552 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -509.020305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.020305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061984 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -136.168 Base-Backbone interact. energy: -1.408 local terms energy: -129.811602 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -9.428 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.281 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -438.775675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.775675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.539864 (E_RNA) where: Base-Base interactions energy: -336.422 where: short stacking energy: -124.181 Base-Backbone interact. energy: -0.442 local terms energy: -108.685861 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -607.313313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.687461 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.000 local terms energy: -163.268705 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.533 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -593.880406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054922 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.215 local terms energy: -151.201727 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -582.706467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042591 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.508 local terms energy: -158.816431 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.456 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -563.034658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629430 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -161.670 Base-Backbone interact. energy: 1.661 local terms energy: -142.633759 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -39.066 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -577.884453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674320 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.002 local terms energy: -151.015409 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -529.420102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.420102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.640349 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.177 local terms energy: -139.925008 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.068 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -517.742836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.742836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.222091 (E_RNA) where: Base-Base interactions energy: -393.111 where: short stacking energy: -144.541 Base-Backbone interact. energy: 1.330 local terms energy: -126.441133 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -508.011859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.011859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.282204 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.150 local terms energy: -127.157220 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -508.762482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.762482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.026151 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.759 local terms energy: -134.273202 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -445.823598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.823598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.055323 (E_RNA) where: Base-Base interactions energy: -329.462 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.123 local terms energy: -121.933485 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.772723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.772723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855269 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.001 local terms energy: -162.528331 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -604.580735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.864913 (E_RNA) where: Base-Base interactions energy: -449.767 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.002 local terms energy: -155.406361 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -580.701586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821445 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.540 local terms energy: -141.422281 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -45.079 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.724189 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -151.160 Base-Backbone interact. energy: 0.107 local terms energy: -144.662282 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -40.088 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -568.720016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083725 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.006 local terms energy: -147.901170 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -45.143 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -532.038004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.038004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.548491 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -142.087 Base-Backbone interact. energy: -0.594 local terms energy: -156.654639 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -497.516670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683092 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -134.784 Base-Backbone interact. energy: 1.009 local terms energy: -124.897329 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -38.589 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -515.904075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.904075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.484932 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.004 local terms energy: -135.775138 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -517.850828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537578 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.445 local terms energy: -129.922468 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -433.083084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.083084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.246366 (E_RNA) where: Base-Base interactions energy: -325.591 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.132 local terms energy: -111.308727 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -612.363209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586046 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.000 local terms energy: -163.270431 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -609.187449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.187449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.536607 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.211 local terms energy: -165.971598 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.449 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -581.115257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551586 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.265 local terms energy: -154.830522 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -45.577 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -590.197199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.197199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463281 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.001 local terms energy: -162.777331 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.087 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -551.370039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133599 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -155.733 Base-Backbone interact. energy: 2.381 local terms energy: -142.461695 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -539.736752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480442 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -147.979 Base-Backbone interact. energy: 1.668 local terms energy: -150.407833 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -526.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843974 (E_RNA) where: Base-Base interactions energy: -398.579 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.221 local terms energy: -129.044481 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.292 (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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -511.289228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137216 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -147.291 Base-Backbone interact. energy: 0.224 local terms energy: -126.921727 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -501.558127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.558127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953158 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.515 local terms energy: -114.062581 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -447.310589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.310589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.717374 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -114.080 Base-Backbone interact. energy: 2.538 local terms energy: -129.031463 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 5.407 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -613.174774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338148 (E_RNA) where: Base-Base interactions energy: -447.464 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.001 local terms energy: -165.872425 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.075 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: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -607.833239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.833239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008887 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.003 local terms energy: -156.213425 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -600.102444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.102444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277782 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.003 local terms energy: -165.215465 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.185 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: 88 Temperature: 1.050000 Total energy: -565.589655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758840 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.294 local terms energy: -140.179633 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -534.824968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899739 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -142.208 Base-Backbone interact. energy: 3.573 local terms energy: -145.719475 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -41.302 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -540.004100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.728864 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -146.116 Base-Backbone interact. energy: 0.933 local terms energy: -143.199884 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -39.330 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: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -529.380767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.380767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937850 (E_RNA) where: Base-Base interactions energy: -384.455 where: short stacking energy: -142.468 Base-Backbone interact. energy: 0.487 local terms energy: -147.119729 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -523.365933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.398717 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.332 local terms energy: -149.116497 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.783 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -503.202552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.202552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.911084 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -146.166 Base-Backbone interact. energy: 2.981 local terms energy: -117.568646 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -447.965285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.965285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.489560 (E_RNA) where: Base-Base interactions energy: -347.952 where: short stacking energy: -128.723 Base-Backbone interact. energy: 0.751 local terms energy: -105.288554 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -28.575 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: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -617.889526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.889526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.045896 (E_RNA) where: Base-Base interactions energy: -456.714 where: short stacking energy: -178.236 Base-Backbone interact. energy: -0.001 local terms energy: -161.331057 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -601.697872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207651 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.001 local terms energy: -165.147093 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -601.845171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120568 (E_RNA) where: Base-Base interactions energy: -446.904 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.578 local terms energy: -154.638932 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -50.548 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -580.529159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.616650 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.164 local terms energy: -144.598334 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -530.451605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.451605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.755012 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -142.193 Base-Backbone interact. energy: 0.254 local terms energy: -136.096217 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.609 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -538.892088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.892088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786401 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.686 local terms energy: -131.536201 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -38.959 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: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -525.170272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.067969 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -144.920 Base-Backbone interact. energy: 0.027 local terms energy: -129.665019 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -522.803681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.803681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516520 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -145.414 Base-Backbone interact. energy: 1.237 local terms energy: -133.548809 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -497.595479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.595479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.515200 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.289 local terms energy: -116.710298 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -35.816 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -454.511567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.511567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.689612 (E_RNA) where: Base-Base interactions energy: -352.341 where: short stacking energy: -127.271 Base-Backbone interact. energy: 8.975 local terms energy: -115.360974 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -619.178624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.178624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.223270 (E_RNA) where: Base-Base interactions energy: -451.614 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.003 local terms energy: -167.606504 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -603.429834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669862 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.005 local terms energy: -166.034200 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.779 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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -619.260198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.260198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.646285 (E_RNA) where: Base-Base interactions energy: -444.362 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.000 local terms energy: -175.283724 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -586.333839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.333839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.344210 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.300 local terms energy: -155.554447 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -540.499019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799998 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.765 local terms energy: -136.880597 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -36.216 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -536.315649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.635460 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -150.322 Base-Backbone interact. energy: 0.688 local terms energy: -140.091465 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -534.252388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.252388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.433295 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.167 local terms energy: -138.946148 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -523.716515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.385764 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.094 local terms energy: -152.856152 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -476.588504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.588504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.834288 (E_RNA) where: Base-Base interactions energy: -355.852 where: short stacking energy: -128.425 Base-Backbone interact. energy: -0.012 local terms energy: -121.970554 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -457.609028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.609028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.677754 (E_RNA) where: Base-Base interactions energy: -341.642 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.486 local terms energy: -118.550075 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -604.595782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108312 (E_RNA) where: Base-Base interactions energy: -443.014 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.047 local terms energy: -163.154823 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -609.244619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.244619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.699135 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -177.078 Base-Backbone interact. energy: -0.239 local terms energy: -165.284263 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.577 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: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.581130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790398 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.002 local terms energy: -149.893187 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -577.118695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346784 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.190 local terms energy: -145.814451 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -536.956445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.956445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895038 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -149.304 Base-Backbone interact. energy: 1.014 local terms energy: -137.586442 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 6.939 (S_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: 91 Temperature: 1.150000 Total energy: -535.555018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.555018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823306 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -155.136 Base-Backbone interact. energy: 0.580 local terms energy: -127.556651 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -533.788168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.788168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.331238 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -145.415 Base-Backbone interact. energy: 3.185 local terms energy: -146.960490 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.934 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -494.422407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096073 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -132.273 Base-Backbone interact. energy: -0.609 local terms energy: -125.274587 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -37.655 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -494.041660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.041660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.658984 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -137.429 Base-Backbone interact. energy: 1.171 local terms energy: -121.748188 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -447.381228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.381228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.672500 (E_RNA) where: Base-Base interactions energy: -322.928 where: short stacking energy: -106.820 Base-Backbone interact. energy: -0.037 local terms energy: -128.706744 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -616.697844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.697844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.804582 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.075 local terms energy: -167.853907 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -616.169883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.169883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271106 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.282 local terms energy: -169.920417 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -593.879113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015891 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.002 local terms energy: -151.582094 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -571.185124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775045 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -157.888 Base-Backbone interact. energy: 0.548 local terms energy: -159.299460 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -540.896775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444023 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -146.690 Base-Backbone interact. energy: 0.179 local terms energy: -140.716809 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.234 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -537.398015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.966852 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.389 local terms energy: -135.373609 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -38.308 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: 92 Temperature: 1.200000 Total energy: -529.876031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.923653 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.233 local terms energy: -143.166438 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -516.394527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.394527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922022 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -137.948 Base-Backbone interact. energy: 0.574 local terms energy: -140.965056 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -35.273 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -511.634335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407065 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -138.790 Base-Backbone interact. energy: 2.303 local terms energy: -136.055155 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -474.063076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.063076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.178082 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.152 local terms energy: -116.697808 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 5.115 (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: 93 Temperature: 0.900000 Total energy: -621.374317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.374317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.521410 (E_RNA) where: Base-Base interactions energy: -443.626 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.000 local terms energy: -177.895323 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -605.972164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381291 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.395840 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -591.686843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836217 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.279 local terms energy: -155.709087 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -560.618088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.618088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806052 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -156.822 Base-Backbone interact. energy: 0.981 local terms energy: -141.121176 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -578.679992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113837 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.280 local terms energy: -150.319460 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -549.113846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.113846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592777 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -154.889 Base-Backbone interact. energy: 2.694 local terms energy: -143.866047 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -538.854891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.854891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447474 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -145.835 Base-Backbone interact. energy: 1.241 local terms energy: -144.341796 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -494.887726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.887726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.277673 (E_RNA) where: Base-Base interactions energy: -371.281 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.034 local terms energy: -129.963183 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -508.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183167 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -138.950 Base-Backbone interact. energy: -0.191 local terms energy: -139.953884 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -483.387752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.387752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.286509 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.448 local terms energy: -120.404062 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -613.000492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.000492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.186752 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.004 local terms energy: -169.400834 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -610.356405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.356405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.476068 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.001 local terms energy: -165.639778 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -604.929687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035935 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -175.915 Base-Backbone interact. energy: -0.468 local terms energy: -163.140528 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -556.419080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363577 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.272 local terms energy: -144.971551 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -40.093 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -562.057946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.057946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419574 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -152.221 Base-Backbone interact. energy: 0.801 local terms energy: -141.066686 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -568.762460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113233 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.227 local terms energy: -151.117732 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -533.859060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.859060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.346221 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -143.828 Base-Backbone interact. energy: 5.814 local terms energy: -135.546181 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -508.929414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.929414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101758 (E_RNA) where: Base-Base interactions energy: -367.008 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.297 local terms energy: -143.796889 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -482.618889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.618889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.035028 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -129.869 Base-Backbone interact. energy: 1.287 local terms energy: -130.761673 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 4.416 (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: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -513.384287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.384287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.837199 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.966 local terms energy: -129.053318 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -617.914342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.914342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.081346 (E_RNA) where: Base-Base interactions energy: -456.922 where: short stacking energy: -180.390 Base-Backbone interact. energy: -0.001 local terms energy: -161.158476 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.324 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: 95 Temperature: 0.950000 Total energy: -606.577942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850547 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.042 local terms energy: -159.589038 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -605.858256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.858256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009390 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.000 local terms energy: -161.950539 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -557.128263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795080 (E_RNA) where: Base-Base interactions energy: -416.164 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.004 local terms energy: -141.905997 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -554.574126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335281 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.160 local terms energy: -149.584839 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -540.877190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932391 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -148.769 Base-Backbone interact. energy: -1.087 local terms energy: -142.892345 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -558.335272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779271 (E_RNA) where: Base-Base interactions energy: -421.504 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.472 local terms energy: -136.802875 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -527.427005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.427005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.312966 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.844 local terms energy: -133.725458 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -474.064632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.103159 (E_RNA) where: Base-Base interactions energy: -356.777 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.023 local terms energy: -121.303014 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 4.039 (S_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: -515.133486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132061 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -141.658 Base-Backbone interact. energy: 1.367 local terms energy: -128.868016 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -600.668389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870001 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -179.619 Base-Backbone interact. energy: -0.002 local terms energy: -151.885576 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -44.024 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -603.857377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080552 (E_RNA) where: Base-Base interactions energy: -449.011 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.005 local terms energy: -155.064516 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.241 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -603.252549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388729 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.245 local terms energy: -160.136541 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.048 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: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -562.113502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809831 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -157.913 Base-Backbone interact. energy: 0.670 local terms energy: -137.132533 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -38.945 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -542.814902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.814902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520298 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -152.116 Base-Backbone interact. energy: 0.432 local terms energy: -140.328131 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -36.977 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -549.057364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815113 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -149.341 Base-Backbone interact. energy: 1.881 local terms energy: -147.028469 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -545.305314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.712194 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.089 local terms energy: -136.685724 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.778 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -532.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331877 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.452 local terms energy: -131.408566 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -38.252 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: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -516.086624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381200 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -138.511 Base-Backbone interact. energy: 1.295 local terms energy: -134.340289 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -39.307 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -481.656400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.656400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.104476 (E_RNA) where: Base-Base interactions energy: -357.845 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.146 local terms energy: -128.113036 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -616.177647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.177647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.618293 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.001 local terms energy: -171.030763 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -613.479183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.668820 (E_RNA) where: Base-Base interactions energy: -455.994 where: short stacking energy: -177.066 Base-Backbone interact. energy: -0.005 local terms energy: -157.861549 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.190 (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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -600.271323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483441 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.244 local terms energy: -157.889181 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -547.341034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.341034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.719072 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -159.710 Base-Backbone interact. energy: 2.620 local terms energy: -134.130210 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -37.669 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -537.687115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.465172 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -157.118 Base-Backbone interact. energy: 3.029 local terms energy: -137.081196 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -536.591368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.591368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747897 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -141.012 Base-Backbone interact. energy: -2.188 local terms energy: -135.579158 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -548.984522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206827 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.490 local terms energy: -134.685787 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -46.318 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -515.293345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.293345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.434686 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -138.262 Base-Backbone interact. energy: 0.871 local terms energy: -136.047559 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -499.686573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.686573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489750 (E_RNA) where: Base-Base interactions energy: -378.579 where: short stacking energy: -140.338 Base-Backbone interact. energy: 0.461 local terms energy: -122.371494 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -37.768 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: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -479.818837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.109149 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.054 local terms energy: -122.871104 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -622.094525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.094525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.307381 (E_RNA) where: Base-Base interactions energy: -454.502 where: short stacking energy: -176.472 Base-Backbone interact. energy: -0.036 local terms energy: -167.770051 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -606.762874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.762874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871094 (E_RNA) where: Base-Base interactions energy: -450.437 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.002 local terms energy: -156.431636 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.088 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -602.211965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.211965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875517 (E_RNA) where: Base-Base interactions energy: -445.376 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.021 local terms energy: -157.479202 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.805 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -554.812902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.812902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777387 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.381 local terms energy: -148.909563 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -40.787 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -537.117035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.117035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244440 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -149.603 Base-Backbone interact. energy: 0.544 local terms energy: -135.694540 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -523.109848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.159969 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.200 local terms energy: -137.774302 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -555.348483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587656 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.865 local terms energy: -147.491945 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -45.061 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -518.015957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.015957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668316 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.921 local terms energy: -131.770684 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 1.652 (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: 98 Temperature: 1.300000 Total energy: -491.235466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.235466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.128387 (E_RNA) where: Base-Base interactions energy: -373.094 where: short stacking energy: -141.622 Base-Backbone interact. energy: 0.353 local terms energy: -122.387365 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -40.441 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -493.259748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.259748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089779 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -135.241 Base-Backbone interact. energy: 0.959 local terms energy: -120.657139 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -38.717 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: 99 Temperature: 0.900000 Total energy: -614.906074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.906074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142546 (E_RNA) where: Base-Base interactions energy: -443.122 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.001 local terms energy: -172.872145 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -609.177639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367586 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.002 local terms energy: -163.849635 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.558 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -602.929439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.929439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235274 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.136797 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -551.677783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.306912 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.707 local terms energy: -146.940561 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -42.561 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -536.370028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.370028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334026 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -141.032 Base-Backbone interact. energy: -0.521 local terms energy: -149.115549 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -557.728284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912315 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.494 local terms energy: -138.301456 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -521.521454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.521454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200181 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -143.567 Base-Backbone interact. energy: 1.778 local terms energy: -131.460424 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.284 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: 99 Temperature: 1.250000 Total energy: -499.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985269 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.348 local terms energy: -132.029778 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -503.439647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.439647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400930 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.228 local terms energy: -124.921828 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -35.727 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: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -507.777066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542134 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -145.513 Base-Backbone interact. energy: 0.846 local terms energy: -128.216046 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -613.398069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.398069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.627156 (E_RNA) where: Base-Base interactions energy: -448.127 where: short stacking energy: -177.921 Base-Backbone interact. energy: -0.244 local terms energy: -165.680145 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -614.117261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.117261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.333191 (E_RNA) where: Base-Base interactions energy: -452.204 where: short stacking energy: -175.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.128089 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -596.065393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237053 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.001 local terms energy: -157.079848 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -562.097419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710788 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.882 local terms energy: -148.320148 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -41.246 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: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -572.600971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801189 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.751 local terms energy: -137.972579 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -43.397 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -533.558148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.558148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.820268 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.738 local terms energy: -136.933363 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -515.145903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.145903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944974 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.321 local terms energy: -127.216772 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -491.961267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.961267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.427797 (E_RNA) where: Base-Base interactions energy: -369.947 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.013 local terms energy: -124.468318 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -39.263 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: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -510.494226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465841 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -148.690 Base-Backbone interact. energy: 3.045 local terms energy: -123.947534 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -511.979459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.979459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154881 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -138.371 Base-Backbone interact. energy: 0.342 local terms energy: -125.647085 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -610.474129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.474129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058944 (E_RNA) where: Base-Base interactions energy: -450.234 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.002 local terms energy: -160.822787 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.022 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -615.886011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.886011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.143111 (E_RNA) where: Base-Base interactions energy: -453.346 where: short stacking energy: -179.747 Base-Backbone interact. energy: -0.001 local terms energy: -162.795994 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.521 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: 101 Temperature: 1.000000 Total energy: -598.993182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313202 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.000 local terms energy: -160.054687 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -574.450537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882249 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.159 local terms energy: -147.599480 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -550.539609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.950847 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.888 local terms energy: -140.816453 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -517.565232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.565232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.040753 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -136.127 Base-Backbone interact. energy: 3.511 local terms energy: -133.182722 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -537.565265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575789 (E_RNA) where: Base-Base interactions energy: -390.139 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.505 local terms energy: -150.931483 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 4.011 (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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -511.981360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.981360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.088446 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.295 local terms energy: -133.777570 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 2.107 (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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -498.256945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.256945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643741 (E_RNA) where: Base-Base interactions energy: -373.451 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.033 local terms energy: -127.159081 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 2.387 (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: 101 Temperature: 1.350000 Total energy: -513.038234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.038234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.469111 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -141.702 Base-Backbone interact. energy: -1.213 local terms energy: -126.519469 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.199 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -612.600460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.806058 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.005 local terms energy: -164.448506 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.384 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -608.178054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.311624 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.001 local terms energy: -164.054382 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -602.393921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817131 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.003 local terms energy: -163.331064 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -564.559836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.559836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893592 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.166 local terms energy: -161.714356 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -525.677641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.677641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.933355 (E_RNA) where: Base-Base interactions energy: -383.811 where: short stacking energy: -140.017 Base-Backbone interact. energy: 0.759 local terms energy: -145.881343 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -553.153067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.153067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682370 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -150.733 Base-Backbone interact. energy: 1.343 local terms energy: -145.440847 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.567 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -534.851841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105725 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -152.616 Base-Backbone interact. energy: 3.899 local terms energy: -137.843639 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -509.569632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.569632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335413 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.094 local terms energy: -130.949830 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -504.830937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.830937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.876038 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -141.788 Base-Backbone interact. energy: 2.686 local terms energy: -125.300706 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -462.754850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.754850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143596 (E_RNA) where: Base-Base interactions energy: -352.094 where: short stacking energy: -135.160 Base-Backbone interact. energy: 7.585 local terms energy: -123.634158 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -35.937 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -621.681730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.681730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.820749 (E_RNA) where: Base-Base interactions energy: -448.226 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.001 local terms energy: -173.593276 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -51.942 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -602.977825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133005 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.000 local terms energy: -163.335143 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.318 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -613.961004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.961004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.219334 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.574 local terms energy: -166.052276 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -575.083051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.264095 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.214 local terms energy: -154.262645 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -43.819 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -522.574080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.574080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364510 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -143.198 Base-Backbone interact. energy: 1.124 local terms energy: -134.198157 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -38.720 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -534.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732197 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -144.756 Base-Backbone interact. energy: 0.043 local terms energy: -134.620810 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -515.943165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.943165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.447474 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -151.165 Base-Backbone interact. energy: 0.994 local terms energy: -125.062073 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -37.803 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -529.605368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.605368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185640 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -153.347 Base-Backbone interact. energy: 2.141 local terms energy: -132.260839 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -509.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.914997 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -143.905 Base-Backbone interact. energy: 0.376 local terms energy: -119.381183 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -478.221684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.221684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966946 (E_RNA) where: Base-Base interactions energy: -358.428 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.022 local terms energy: -122.517258 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 2.745 (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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -624.157089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.157089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.267361 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.001 local terms energy: -170.859463 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.845 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -612.715890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.715890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.939852 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.000 local terms energy: -163.396148 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.487 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.300671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665781 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -157.648 Base-Backbone interact. energy: -1.218 local terms energy: -147.232342 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -598.991009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.991009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282348 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.005 local terms energy: -167.864911 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.435 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: 104 Temperature: 1.100000 Total energy: -540.527883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457436 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -146.275 Base-Backbone interact. energy: 0.479 local terms energy: -148.178799 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.204 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -533.474259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286089 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.451 local terms energy: -149.204237 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -529.101881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.101881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534289 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -149.385 Base-Backbone interact. energy: 0.510 local terms energy: -130.141219 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -40.458 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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -525.290356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.087466 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -154.415 Base-Backbone interact. energy: -0.923 local terms energy: -133.324178 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -504.972572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.972572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.655406 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -135.655 Base-Backbone interact. energy: 0.200 local terms energy: -130.338855 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -36.804 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -434.556442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.556442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.450088 (E_RNA) where: Base-Base interactions energy: -329.988 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.395 local terms energy: -109.124433 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -614.954992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.954992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.039100 (E_RNA) where: Base-Base interactions energy: -451.914 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.417 local terms energy: -162.708014 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -604.902860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254741 (E_RNA) where: Base-Base interactions energy: -454.653 where: short stacking energy: -179.685 Base-Backbone interact. energy: -0.362 local terms energy: -150.240528 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -49.908 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -576.003284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277238 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.405 local terms energy: -148.311403 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -43.393 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -603.967422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187548 (E_RNA) where: Base-Base interactions energy: -447.458 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.238 local terms energy: -156.491655 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.581 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -534.305217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.305217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835007 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -144.069 Base-Backbone interact. energy: 1.514 local terms energy: -142.972451 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -545.760462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.760462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327912 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -150.168 Base-Backbone interact. energy: 0.275 local terms energy: -148.947513 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -41.889 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -524.697800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.697800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.694579 (E_RNA) where: Base-Base interactions energy: -390.662 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.757 local terms energy: -136.276074 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -507.237955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.237955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.153181 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.851 local terms energy: -135.630421 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -503.685843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.685843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905983 (E_RNA) where: Base-Base interactions energy: -377.843 where: short stacking energy: -137.491 Base-Backbone interact. energy: 0.714 local terms energy: -127.776296 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -456.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.122354 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -124.184 Base-Backbone interact. energy: 1.791 local terms energy: -115.004334 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -616.753573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.753573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.023566 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.001 local terms energy: -175.349623 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -609.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600866 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.000 local terms energy: -160.640553 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.497 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: 106 Temperature: 1.000000 Total energy: -606.532929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785937 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.127 local terms energy: -165.237668 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -566.438013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115136 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.564 local terms energy: -142.144753 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -44.442 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: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -543.846393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004344 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.764 local terms energy: -135.254673 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -39.443 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: 106 Temperature: 1.150000 Total energy: -540.639534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.639534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346924 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -145.811 Base-Backbone interact. energy: 0.524 local terms energy: -145.042457 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -529.087218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127287 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.688 local terms energy: -142.617273 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -526.772897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.772897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.953470 (E_RNA) where: Base-Base interactions energy: -400.567 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.421 local terms energy: -132.683823 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -492.419059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.419059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254358 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -136.212 Base-Backbone interact. energy: 0.011 local terms energy: -129.048207 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -34.249 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -453.542489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.542489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.187559 (E_RNA) where: Base-Base interactions energy: -335.376 where: short stacking energy: -133.020 Base-Backbone interact. energy: -1.593 local terms energy: -126.219261 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -627.733623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.733623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.836838 (E_RNA) where: Base-Base interactions energy: -455.888 where: short stacking energy: -177.652 Base-Backbone interact. energy: -0.001 local terms energy: -171.947949 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -603.319723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.319723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519045 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.006 local terms energy: -158.900277 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.168 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: 107 Temperature: 1.000000 Total energy: -607.138948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.138948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.495385 (E_RNA) where: Base-Base interactions energy: -449.053 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.001 local terms energy: -158.441399 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.529 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -585.683741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141330 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.236 local terms energy: -157.047541 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -45.225 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -533.563408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.563408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.700718 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.141 local terms energy: -128.700947 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -535.541233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.541233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.855873 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -147.722 Base-Backbone interact. energy: -1.080 local terms energy: -137.384110 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -527.030752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.030752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238838 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.055 local terms energy: -131.326387 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -525.353878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311304 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.820 local terms energy: -140.599242 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -499.608232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.608232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.309820 (E_RNA) where: Base-Base interactions energy: -376.101 where: short stacking energy: -130.187 Base-Backbone interact. energy: 3.232 local terms energy: -127.441320 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -431.125220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.526644 (E_RNA) where: Base-Base interactions energy: -326.537 where: short stacking energy: -125.123 Base-Backbone interact. energy: 0.582 local terms energy: -113.571432 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -612.208444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.495690 (E_RNA) where: Base-Base interactions energy: -448.056 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.438465 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.312 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -613.414831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.499956 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.002 local terms energy: -167.773136 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -591.510685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.510685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778193 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.323 local terms energy: -159.454828 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -611.200660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445455 (E_RNA) where: Base-Base interactions energy: -453.791 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.041 local terms energy: -157.613366 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.727 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -566.232599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.883233 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.730 local terms energy: -148.569017 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -527.390787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.390787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.969135 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -150.901 Base-Backbone interact. energy: -1.477 local terms energy: -133.024504 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -534.187231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.187231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164853 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.456 local terms energy: -141.762838 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 3.978 (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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -507.288285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.288285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.085278 (E_RNA) where: Base-Base interactions energy: -374.227 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.246 local terms energy: -134.612575 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -523.232431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.232431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800634 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.628 local terms energy: -129.305504 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -457.388838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.388838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.035993 (E_RNA) where: Base-Base interactions energy: -342.968 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.176 local terms energy: -119.892170 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -615.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.706581 (E_RNA) where: Base-Base interactions energy: -445.375 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.000 local terms energy: -170.331476 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -50.677 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -591.537845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.670707 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.301 local terms energy: -143.156412 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -45.790 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: 109 Temperature: 1.000000 Total energy: -599.482080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871110 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.042 local terms energy: -168.376936 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -596.662528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759395 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -171.335 Base-Backbone interact. energy: -0.002 local terms energy: -165.091161 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -556.186404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.186404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.671498 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -149.399 Base-Backbone interact. energy: 0.849 local terms energy: -151.531743 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -41.955 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -539.175445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.175445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.077855 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.293 local terms energy: -141.261838 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -536.407867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.650133 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -142.146 Base-Backbone interact. energy: 1.275 local terms energy: -141.240011 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -520.355145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.172692 (E_RNA) where: Base-Base interactions energy: -385.479 where: short stacking energy: -142.550 Base-Backbone interact. energy: 0.981 local terms energy: -136.675083 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -496.245302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.245302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.934500 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.112 local terms energy: -125.890054 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 3.689 (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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -479.338086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.338086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.558605 (E_RNA) where: Base-Base interactions energy: -365.405 where: short stacking energy: -138.020 Base-Backbone interact. energy: -0.417 local terms energy: -119.736264 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -36.114 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -620.216675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.216675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.438947 (E_RNA) where: Base-Base interactions energy: -454.557 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.157 local terms energy: -166.430829 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -584.825495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.825495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083608 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.477 local terms energy: -150.452750 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -46.121 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: 110 Temperature: 1.000000 Total energy: -604.127846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398239 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.001 local terms energy: -158.430360 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -599.371814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542060 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.001 local terms energy: -155.037789 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -533.009881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.009881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.598208 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.291 local terms energy: -127.059100 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -36.841 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -547.006422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.006422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233020 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -155.968 Base-Backbone interact. energy: 0.527 local terms energy: -123.405484 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -538.671409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.228893 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -149.076 Base-Backbone interact. energy: 1.006 local terms energy: -141.914259 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -519.987084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.987084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.770381 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -153.717 Base-Backbone interact. energy: 0.126 local terms energy: -125.294833 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -497.367233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.367233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683389 (E_RNA) where: Base-Base interactions energy: -372.662 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.049 local terms energy: -130.972446 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -491.038726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.038726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.390433 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.115 local terms energy: -127.263390 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -615.048891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.048891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126462 (E_RNA) where: Base-Base interactions energy: -459.685 where: short stacking energy: -177.585 Base-Backbone interact. energy: -0.002 local terms energy: -156.124248 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -619.919569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.241852 (E_RNA) where: Base-Base interactions energy: -452.402 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.005 local terms energy: -167.834912 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -582.095302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194405 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.287 local terms energy: -151.459832 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -589.445083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631088 (E_RNA) where: Base-Base interactions energy: -446.915 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.008 local terms energy: -143.209190 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.186 (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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -550.459145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.459145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.888410 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -146.628 Base-Backbone interact. energy: 2.010 local terms energy: -149.487883 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -547.066935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543109 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -150.692 Base-Backbone interact. energy: 3.718 local terms energy: -136.577324 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -555.218112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.603157 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -149.580 Base-Backbone interact. energy: 1.364 local terms energy: -148.031262 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -509.834987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.834987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.215299 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -149.722 Base-Backbone interact. energy: 1.453 local terms energy: -136.166740 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 1.380 (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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -497.580251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.493797 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.164 local terms energy: -117.452578 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -495.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196978 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.117 local terms energy: -112.954941 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -36.461 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.758562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.758562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951047 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.001 local terms energy: -164.118856 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.389 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: 112 Temperature: 0.950000 Total energy: -616.864798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.864798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.153011 (E_RNA) where: Base-Base interactions energy: -446.041 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.002 local terms energy: -171.109611 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -599.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554723 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.042 local terms energy: -161.105120 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -578.268768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559040 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -153.605 Base-Backbone interact. energy: -1.342 local terms energy: -160.923115 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -45.998 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: 112 Temperature: 1.100000 Total energy: -536.384099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.384099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.765388 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -145.179 Base-Backbone interact. energy: 1.352 local terms energy: -144.965798 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -545.301378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.301378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.936656 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -152.765 Base-Backbone interact. energy: 1.725 local terms energy: -143.906693 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -531.621836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.328840 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -149.183 Base-Backbone interact. energy: 4.782 local terms energy: -136.559587 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -534.999475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.999475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.945057 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -151.743 Base-Backbone interact. energy: 2.923 local terms energy: -148.087628 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -502.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.451987 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.128 local terms energy: -123.359862 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -479.623579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.623579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.288173 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.110 local terms energy: -124.536440 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 6.665 (S_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: 113 Temperature: 0.900000 Total energy: -615.678829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.678829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.283915 (E_RNA) where: Base-Base interactions energy: -454.205 where: short stacking energy: -179.434 Base-Backbone interact. energy: -0.000 local terms energy: -162.079039 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.883 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -612.817585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046209 (E_RNA) where: Base-Base interactions energy: -455.528 where: short stacking energy: -178.689 Base-Backbone interact. energy: -0.003 local terms energy: -157.515322 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -608.668716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.949551 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.602113 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -585.545929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881388 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.806 local terms energy: -157.000813 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.407 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -525.754872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.105384 (E_RNA) where: Base-Base interactions energy: -389.040 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.627 local terms energy: -136.438989 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -547.938188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176470 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -151.199 Base-Backbone interact. energy: 0.088 local terms energy: -137.508119 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -534.708813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.990997 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.380 local terms energy: -127.949121 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -513.511129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.511129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.996858 (E_RNA) where: Base-Base interactions energy: -385.338 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.004 local terms energy: -131.102938 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -497.178505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.178505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400336 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -130.766 Base-Backbone interact. energy: -0.389 local terms energy: -138.410307 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -478.875196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.875196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.689826 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.570 local terms energy: -124.327823 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -616.851211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.851211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.007193 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.002 local terms energy: -167.618903 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.679 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -606.541600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.541600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770221 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.001 local terms energy: -169.709737 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -600.347366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.738467 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.000 local terms energy: -163.046621 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -582.113294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310262 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -158.856 Base-Backbone interact. energy: 0.044 local terms energy: -143.061290 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -545.559275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.559275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326998 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -155.732 Base-Backbone interact. energy: 1.058 local terms energy: -143.931561 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.006 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -552.288515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.288515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530758 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -152.487 Base-Backbone interact. energy: -0.017 local terms energy: -141.933925 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -517.206111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.206111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.768163 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -145.855 Base-Backbone interact. energy: 3.282 local terms energy: -130.496340 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.479 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -495.849854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.849854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.481906 (E_RNA) where: Base-Base interactions energy: -381.682 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.029 local terms energy: -118.659614 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -506.587454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020261 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.422 local terms energy: -123.213051 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -486.099772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.099772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585031 (E_RNA) where: Base-Base interactions energy: -367.234 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.124 local terms energy: -122.227325 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 3.485 (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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -611.334559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.334559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.391761 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.004 local terms energy: -166.626359 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -604.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342479 (E_RNA) where: Base-Base interactions energy: -443.026 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.002 local terms energy: -161.315026 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -601.866984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190317 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.575 local terms energy: -161.614228 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -585.984123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223827 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.921 local terms energy: -154.742539 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -547.764066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.764066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.957923 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -155.715 Base-Backbone interact. energy: 1.092 local terms energy: -136.784934 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -39.881 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -549.271300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.477506 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -154.712 Base-Backbone interact. energy: 5.335 local terms energy: -148.038815 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -540.590805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504585 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -151.097 Base-Backbone interact. energy: 1.106 local terms energy: -137.342618 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 2.914 (S_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: 115 Temperature: 1.250000 Total energy: -504.675161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.675161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441945 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -144.099 Base-Backbone interact. energy: 2.330 local terms energy: -128.415200 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -483.538707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.604591 (E_RNA) where: Base-Base interactions energy: -362.026 where: short stacking energy: -133.956 Base-Backbone interact. energy: -0.041 local terms energy: -125.598179 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -464.977723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.816521 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.107 local terms energy: -123.953064 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -611.298245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512319 (E_RNA) where: Base-Base interactions energy: -452.161 where: short stacking energy: -178.057 Base-Backbone interact. energy: -0.001 local terms energy: -159.350355 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.037 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -611.145323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.145323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287568 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.135 local terms energy: -163.750605 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -600.593508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.706015 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.002 local terms energy: -159.628197 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -574.529800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807597 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.785 local terms energy: -150.365146 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -561.021571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448666 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -159.137 Base-Backbone interact. energy: -1.780 local terms energy: -141.089921 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -555.964073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.964073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306591 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -150.928 Base-Backbone interact. energy: 0.593 local terms energy: -145.877139 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -38.680 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.245961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.245961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006090 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.907 local terms energy: -147.065567 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -523.926450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.926450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.246972 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -137.390 Base-Backbone interact. energy: 0.715 local terms energy: -143.034043 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -477.019809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.203077 (E_RNA) where: Base-Base interactions energy: -360.954 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.446 local terms energy: -122.802587 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -469.396136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.396136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.781056 (E_RNA) where: Base-Base interactions energy: -358.389 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.608 local terms energy: -121.784357 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 11.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -609.210716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.210716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.505857 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -178.251 Base-Backbone interact. energy: -0.003 local terms energy: -159.467119 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -602.486163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782284 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.000 local terms energy: -160.237255 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.315 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: 117 Temperature: 1.000000 Total energy: -600.319413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358736 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.000 local terms energy: -160.817342 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -569.117522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455264 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.292 local terms energy: -144.517917 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -566.807895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.807895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.000676 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -160.952 Base-Backbone interact. energy: 2.359 local terms energy: -151.778984 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -555.292164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.393542 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.089 local terms energy: -137.478050 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -535.242470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.349163 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.888 local terms energy: -141.973666 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 2.107 (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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -517.979623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.979623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.287001 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.189 local terms energy: -136.247104 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -489.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521622 (E_RNA) where: Base-Base interactions energy: -357.140 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.112 local terms energy: -134.270375 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -445.997443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.997443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.000677 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -119.156 Base-Backbone interact. energy: -0.356 local terms energy: -134.227757 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 12.003 (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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -608.022371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.257224 (E_RNA) where: Base-Base interactions energy: -452.943 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.001 local terms energy: -155.312951 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.650 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -610.017226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.095558 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.239 local terms energy: -160.912528 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -607.603162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.603162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.899492 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.000 local terms energy: -159.986861 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -548.387984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.773085 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.426 local terms energy: -139.551407 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -574.826713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014837 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.262 local terms energy: -144.420947 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -549.802924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.802924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324728 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.943 local terms energy: -145.849568 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -41.714 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -510.914709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.914709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.957400 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -143.903 Base-Backbone interact. energy: 1.685 local terms energy: -125.389257 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -520.562577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.270208 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -147.639 Base-Backbone interact. energy: 0.953 local terms energy: -135.185766 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -492.484593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.733609 (E_RNA) where: Base-Base interactions energy: -364.326 where: short stacking energy: -137.863 Base-Backbone interact. energy: -1.074 local terms energy: -130.333596 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -451.299100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.299100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.585893 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -127.683 Base-Backbone interact. energy: -1.899 local terms energy: -128.932042 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 5.287 (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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.217416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.217416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447664 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.160 local terms energy: -163.055703 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -615.433570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.433570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.765973 (E_RNA) where: Base-Base interactions energy: -446.676 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.001 local terms energy: -169.089346 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.043 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -600.438001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704381 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.281 local terms energy: -162.197139 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -585.343305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.524700 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -166.784 Base-Backbone interact. energy: -1.360 local terms energy: -141.684260 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -45.499 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -555.473357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931751 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -151.547 Base-Backbone interact. energy: -1.378 local terms energy: -147.090655 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -41.365 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -545.034411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.034411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.321000 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -147.512 Base-Backbone interact. energy: 3.094 local terms energy: -141.150698 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -522.794438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.794438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.300489 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -143.979 Base-Backbone interact. energy: 1.490 local terms energy: -123.661328 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -493.703726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.703726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806284 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -142.211 Base-Backbone interact. energy: 0.013 local terms energy: -125.423515 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 6.103 (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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -507.048002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.977838 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.089 local terms energy: -135.897343 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -465.830994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.830994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.902817 (E_RNA) where: Base-Base interactions energy: -335.675 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.493 local terms energy: -140.734923 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 11.072 (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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -611.143457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.143457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362141 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.825 local terms energy: -168.840369 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -613.803103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.803103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.168405 (E_RNA) where: Base-Base interactions energy: -448.779 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.005 local terms energy: -165.384403 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.718 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -587.004374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470201 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.320 local terms energy: -153.152945 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -594.654523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899819 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.241 local terms energy: -153.733838 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.708 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -556.988665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463486 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.866 local terms energy: -133.767258 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -38.956 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -553.798432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594055 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.508 local terms energy: -139.181892 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -494.745332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.745332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.845501 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.169 local terms energy: -130.340573 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 6.100 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -506.717428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.717428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.267486 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -138.659 Base-Backbone interact. energy: 0.422 local terms energy: -144.364154 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -463.176241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.176241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.179729 (E_RNA) where: Base-Base interactions energy: -352.434 where: short stacking energy: -127.111 Base-Backbone interact. energy: -1.080 local terms energy: -115.666085 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -504.939688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.939688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178567 (E_RNA) where: Base-Base interactions energy: -370.559 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.023 local terms energy: -135.596525 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -37.201 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -615.333976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.333976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.370022 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.238 local terms energy: -168.379394 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -605.116304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.317385 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.772 local terms energy: -165.105826 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.647 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -601.498008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710096 (E_RNA) where: Base-Base interactions energy: -444.166 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.158 local terms energy: -157.386196 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -595.108344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.417357 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.034 local terms energy: -154.375877 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -550.611639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407794 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -155.369 Base-Backbone interact. energy: 0.170 local terms energy: -139.209559 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -535.844946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.372082 (E_RNA) where: Base-Base interactions energy: -399.625 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.740 local terms energy: -136.007172 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -503.603164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279659 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -137.285 Base-Backbone interact. energy: 0.328 local terms energy: -138.626344 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 6.676 (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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -512.873827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.873827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726823 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -142.501 Base-Backbone interact. energy: -1.179 local terms energy: -140.752743 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -475.826707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.826707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.298857 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.298 local terms energy: -133.500913 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -491.496798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.496798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.805391 (E_RNA) where: Base-Base interactions energy: -369.741 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.052 local terms energy: -122.012499 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -612.952641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.952641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.155212 (E_RNA) where: Base-Base interactions energy: -448.897 where: short stacking energy: -173.450 Base-Backbone interact. energy: 3.111 local terms energy: -167.369797 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -588.656349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.656349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931139 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -165.944 Base-Backbone interact. energy: -1.103 local terms energy: -145.754970 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -598.385229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510374 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.173 local terms energy: -163.562485 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -51.657 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: 122 Temperature: 1.050000 Total energy: -594.249329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843496 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.002 local terms energy: -158.357011 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.399 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -558.905122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352329 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.485 local terms energy: -141.878639 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -43.618 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -548.367133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522977 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.228 local terms energy: -146.928884 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -525.800140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.800140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.286431 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.113 local terms energy: -134.817914 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -494.033201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.033201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.325157 (E_RNA) where: Base-Base interactions energy: -359.755 where: short stacking energy: -133.874 Base-Backbone interact. energy: 1.015 local terms energy: -137.585577 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -497.959595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.959595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.557076 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -138.466 Base-Backbone interact. energy: 0.728 local terms energy: -130.099907 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -460.959984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.959984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.286021 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -125.105 Base-Backbone interact. energy: 0.363 local terms energy: -114.029219 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 3.326 (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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -614.886123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.256151 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.001 local terms energy: -168.027758 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -51.266 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -602.475143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.475143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546846 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.003 local terms energy: -157.698084 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -573.713417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.713417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905168 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -157.161 Base-Backbone interact. energy: 0.006 local terms energy: -146.013461 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.858 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: 123 Temperature: 1.050000 Total energy: -597.867976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141760 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.003 local terms energy: -156.081059 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -560.631164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911481 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -156.948 Base-Backbone interact. energy: 2.424 local terms energy: -137.879726 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.179 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: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -536.168875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.168875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583682 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -141.803 Base-Backbone interact. energy: 0.541 local terms energy: -140.191146 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -37.031 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -549.833817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.833817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342220 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.750 local terms energy: -144.257405 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -39.143 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -525.029152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.029152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.669857 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -151.013 Base-Backbone interact. energy: -1.021 local terms energy: -134.465927 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -480.530373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.530373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119909 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.081 local terms energy: -132.522499 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -465.158446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.158446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.827663 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.272 local terms energy: -118.758422 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 11.669 (S_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: 124 Temperature: 0.900000 Total energy: -606.388984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460753 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.001 local terms energy: -151.027622 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -603.263494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703928 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.754 local terms energy: -158.620778 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.203 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -600.578363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.578363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859522 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.003 local terms energy: -159.577266 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -577.698706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267322 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.836 local terms energy: -148.193218 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -551.404134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054302 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.433 local terms energy: -139.048633 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.851 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -532.028473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704379 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.086 local terms energy: -129.578018 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -535.585185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.585185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.255067 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -154.155 Base-Backbone interact. energy: 5.705 local terms energy: -138.550761 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -40.305 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.439589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.439589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.378152 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -149.949 Base-Backbone interact. energy: 1.281 local terms energy: -134.544567 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -474.922811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.922811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.833210 (E_RNA) where: Base-Base interactions energy: -356.319 where: short stacking energy: -130.341 Base-Backbone interact. energy: -0.714 local terms energy: -122.800058 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -477.342583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058578 (E_RNA) where: Base-Base interactions energy: -361.414 where: short stacking energy: -129.752 Base-Backbone interact. energy: 0.725 local terms energy: -127.369562 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 10.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -612.216921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.449367 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.001 local terms energy: -169.195651 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -616.127133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.127133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329451 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.001 local terms energy: -161.721763 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -610.750407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.750407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794067 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.001 local terms energy: -164.590137 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -554.443710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934927 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.673 local terms energy: -143.012416 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.686 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -566.170412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850476 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.570 local terms energy: -159.567084 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -43.861 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -528.247607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.247607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.798067 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -143.061 Base-Backbone interact. energy: 1.099 local terms energy: -130.479744 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -536.672598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.258599 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.362 local terms energy: -138.213686 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -501.626130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.626130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955587 (E_RNA) where: Base-Base interactions energy: -367.882 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.286 local terms energy: -135.787329 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -468.655560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.655560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.605317 (E_RNA) where: Base-Base interactions energy: -360.215 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.227 local terms energy: -119.163872 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 10.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -467.716740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.716740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.442109 (E_RNA) where: Base-Base interactions energy: -355.383 where: short stacking energy: -130.128 Base-Backbone interact. energy: -0.352 local terms energy: -116.535408 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -10.367 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.563711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.563711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.816746 (E_RNA) where: Base-Base interactions energy: -449.998 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.403 local terms energy: -162.554490 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -601.576518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.576518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651693 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.002 local terms energy: -164.257007 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -601.126790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181127 (E_RNA) where: Base-Base interactions energy: -444.355 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.000 local terms energy: -156.826057 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -557.028732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696200 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -153.774 Base-Backbone interact. energy: 2.974 local terms energy: -151.629083 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -41.491 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -570.152964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.152964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478547 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -156.651 Base-Backbone interact. energy: 5.761 local terms energy: -154.399635 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -46.211 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: 126 Temperature: 1.150000 Total energy: -544.714011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480726 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -153.005 Base-Backbone interact. energy: 1.133 local terms energy: -151.969736 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.819 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -518.637009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.637009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.776133 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -146.283 Base-Backbone interact. energy: 1.383 local terms energy: -133.684736 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -40.940 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: 126 Temperature: 1.250000 Total energy: -508.208148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.208148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.093342 (E_RNA) where: Base-Base interactions energy: -369.702 where: short stacking energy: -141.667 Base-Backbone interact. energy: -1.098 local terms energy: -138.293145 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -36.865 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -515.249246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.249246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.694110 (E_RNA) where: Base-Base interactions energy: -385.368 where: short stacking energy: -143.984 Base-Backbone interact. energy: 0.165 local terms energy: -132.620208 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -470.790482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.037049 (E_RNA) where: Base-Base interactions energy: -354.796 where: short stacking energy: -132.558 Base-Backbone interact. energy: -1.061 local terms energy: -125.990142 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -615.136788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.136788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.420326 (E_RNA) where: Base-Base interactions energy: -449.368 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.051409 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -49.136 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -611.105693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.105693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338503 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.001 local terms energy: -165.455785 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.805365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090925 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.156 local terms energy: -157.847566 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -570.697902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172812 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.172 local terms energy: -144.702011 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -555.547793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810223 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.510 local terms energy: -135.966094 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.878 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: 127 Temperature: 1.150000 Total energy: -542.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647611 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -149.309 Base-Backbone interact. energy: 1.046 local terms energy: -140.149824 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -525.118621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.118621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633988 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.189 local terms energy: -135.852426 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -508.402664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166841 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -145.711 Base-Backbone interact. energy: 0.723 local terms energy: -123.750106 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -497.435860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.435860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.221831 (E_RNA) where: Base-Base interactions energy: -378.781 where: short stacking energy: -142.069 Base-Backbone interact. energy: -0.528 local terms energy: -123.517124 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -465.775649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.775649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.382636 (E_RNA) where: Base-Base interactions energy: -346.962 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.877 local terms energy: -123.543438 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -619.987472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.987472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.319365 (E_RNA) where: Base-Base interactions energy: -452.000 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.000 local terms energy: -168.318795 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.965 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: 128 Temperature: 0.950000 Total energy: -609.281237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592322 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.001 local terms energy: -164.927323 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -604.149219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.489822 (E_RNA) where: Base-Base interactions energy: -451.728 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.000 local terms energy: -152.761764 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -574.445344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.445344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.797974 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.012 local terms energy: -138.130701 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -47.289 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -551.274845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.388792 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.210 local terms energy: -137.894356 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -40.987 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: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -546.245971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792052 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -157.422 Base-Backbone interact. energy: 1.459 local terms energy: -138.848653 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -39.891 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -521.686584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.686584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.579910 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -145.511 Base-Backbone interact. energy: 0.881 local terms energy: -138.170558 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -38.636 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: 128 Temperature: 1.250000 Total energy: -514.776618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.776618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702384 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.265 local terms energy: -132.122731 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -454.233691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.233691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.357189 (E_RNA) where: Base-Base interactions energy: -353.743 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.412 local terms energy: -107.202415 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -488.390323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.390323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.339887 (E_RNA) where: Base-Base interactions energy: -349.320 where: short stacking energy: -129.820 Base-Backbone interact. energy: 0.149 local terms energy: -142.168643 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 2.950 (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: 129 Temperature: 0.900000 Total energy: -614.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.882773 (E_RNA) where: Base-Base interactions energy: -451.595 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.583 local terms energy: -162.705079 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -598.681006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954716 (E_RNA) where: Base-Base interactions energy: -443.156 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -155.798271 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.931 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -599.554846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.745226 (E_RNA) where: Base-Base interactions energy: -441.165 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.477 local terms energy: -158.103354 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -574.848486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183495 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.102 local terms energy: -142.426681 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.536 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: 129 Temperature: 1.100000 Total energy: -548.500841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134771 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -156.714 Base-Backbone interact. energy: 0.138 local terms energy: -123.378794 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -41.744 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -514.632278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.632278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.737643 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.034 local terms energy: -135.433342 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 1.105 (S_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: 129 Temperature: 1.200000 Total energy: -533.152367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.940089 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -148.952 Base-Backbone interact. energy: 1.690 local terms energy: -136.889398 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -521.444391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.444391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298149 (E_RNA) where: Base-Base interactions energy: -389.062 where: short stacking energy: -147.254 Base-Backbone interact. energy: 2.895 local terms energy: -136.450315 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -468.746130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.746130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.197040 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -132.782 Base-Backbone interact. energy: -0.439 local terms energy: -138.243238 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 10.451 (S_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: 129 Temperature: 1.350000 Total energy: -489.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.060554 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -129.282 Base-Backbone interact. energy: 0.824 local terms energy: -126.370200 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.364764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.364764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.630277 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.001 local terms energy: -162.275725 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -51.363 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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -607.383658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.419814 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.028 local terms energy: -165.957285 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -602.346385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588664 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.290 local terms energy: -157.771547 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -576.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572967 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.993 local terms energy: -156.392037 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -48.756 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: 130 Temperature: 1.100000 Total energy: -545.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648378 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -155.907 Base-Backbone interact. energy: 6.171 local terms energy: -132.225585 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -42.611 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -506.598812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.598812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903974 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -139.088 Base-Backbone interact. energy: 0.602 local terms energy: -131.208454 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -525.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.801781 (E_RNA) where: Base-Base interactions energy: -381.795 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.519 local terms energy: -146.134341 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -528.848089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.848089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.422555 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -150.914 Base-Backbone interact. energy: 2.155 local terms energy: -126.935879 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.177 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -486.438449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.438449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.493556 (E_RNA) where: Base-Base interactions energy: -366.661 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.121 local terms energy: -123.711586 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -441.998732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.998732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.079023 (E_RNA) where: Base-Base interactions energy: -329.175 where: short stacking energy: -126.957 Base-Backbone interact. energy: -0.650 local terms energy: -119.253960 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 7.080 (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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -621.329428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.329428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.527551 (E_RNA) where: Base-Base interactions energy: -451.968 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.042 local terms energy: -169.590229 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -608.017311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.017311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210363 (E_RNA) where: Base-Base interactions energy: -442.406 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.003 local terms energy: -165.801086 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -606.064283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311803 (E_RNA) where: Base-Base interactions energy: -444.294 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.003 local terms energy: -162.014418 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -584.128229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294049 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.021 local terms energy: -145.192810 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -553.608673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785454 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -153.444 Base-Backbone interact. energy: 1.851 local terms energy: -138.449110 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -41.785 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -525.045023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.045023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.241494 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -147.116 Base-Backbone interact. energy: 4.993 local terms energy: -141.770277 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -519.031073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.043448 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.934 local terms energy: -137.513735 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -534.313384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769851 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -145.776 Base-Backbone interact. energy: 0.640 local terms energy: -139.792778 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -491.830421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.830421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.519769 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.001 local terms energy: -119.493504 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -458.678031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.678031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871786 (E_RNA) where: Base-Base interactions energy: -340.641 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.515 local terms energy: -126.716328 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -620.431609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.431609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.656133 (E_RNA) where: Base-Base interactions energy: -456.182 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.240 local terms energy: -164.233788 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -611.446548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667685 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -168.854537 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -589.920616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393437 (E_RNA) where: Base-Base interactions energy: -441.404 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.002 local terms energy: -148.987136 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -592.102062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238980 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.158 local terms energy: -152.488045 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -537.694125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.694125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.314305 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -146.148 Base-Backbone interact. energy: 0.874 local terms energy: -144.771020 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -538.881927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.881927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.498348 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.338 local terms energy: -142.846733 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -41.840 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.105213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.105213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129756 (E_RNA) where: Base-Base interactions energy: -379.294 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.008 local terms energy: -137.827463 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -40.647 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: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -517.412894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.412894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.400485 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.469 local terms energy: -128.896129 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.812 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.989853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.989853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.265258 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.086 local terms energy: -131.032327 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.275 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -442.749304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.749304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.687163 (E_RNA) where: Base-Base interactions energy: -337.024 where: short stacking energy: -115.853 Base-Backbone interact. energy: -1.074 local terms energy: -110.590116 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 5.938 (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: 133 Temperature: 0.900000 Total energy: -614.016932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.016932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614660 (E_RNA) where: Base-Base interactions energy: -450.994 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.165 local terms energy: -163.456027 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.527 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -606.064881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318956 (E_RNA) where: Base-Base interactions energy: -446.179 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.005 local terms energy: -160.134918 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -602.661450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896998 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.001 local terms energy: -163.488196 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -50.662 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -596.051500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326964 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.002 local terms energy: -147.241770 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -530.042890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.042890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.175370 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -148.567 Base-Backbone interact. energy: 2.856 local terms energy: -141.703621 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 3.132 (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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -524.011078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.804436 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.515 local terms energy: -132.386065 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -542.386253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.834319 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -144.387 Base-Backbone interact. energy: 2.574 local terms energy: -149.711015 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -38.107 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -509.966369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.966369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.014150 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -137.435 Base-Backbone interact. energy: 0.408 local terms energy: -136.414702 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -517.702571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.702571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.602866 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.307 local terms energy: -124.712152 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -435.593070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.593070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.370320 (E_RNA) where: Base-Base interactions energy: -330.416 where: short stacking energy: -134.486 Base-Backbone interact. energy: 0.934 local terms energy: -115.887953 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 9.777 (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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -611.701064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.770469 (E_RNA) where: Base-Base interactions energy: -460.881 where: short stacking energy: -177.534 Base-Backbone interact. energy: -0.001 local terms energy: -151.119490 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -603.715266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.835102 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.007 local terms energy: -164.760311 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -605.458131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.726594 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.041 local terms energy: -161.702256 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.894312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161830 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.024 local terms energy: -151.353102 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -550.704178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.704178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871469 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.253 local terms energy: -153.407261 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -39.436 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: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -524.710321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.710321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.281131 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -149.641 Base-Backbone interact. energy: 0.840 local terms energy: -132.112971 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -36.542 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -521.174657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.314811 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.048 local terms energy: -131.559018 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -519.806260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.806260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218868 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.130 local terms energy: -126.010408 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -509.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.409496 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -139.855 Base-Backbone interact. energy: 2.519 local terms energy: -127.588433 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -40.518 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -426.713878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.713878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.435869 (E_RNA) where: Base-Base interactions energy: -316.859 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.329 local terms energy: -118.247966 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -609.080714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.188498 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.001 local terms energy: -162.177616 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.579558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674448 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.002 local terms energy: -163.777198 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.349 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: 135 Temperature: 1.000000 Total energy: -603.521454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656238 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.140438 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -593.594329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.897231 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.000 local terms energy: -152.119024 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -540.344348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.344348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.935330 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -151.688 Base-Backbone interact. energy: 6.015 local terms energy: -139.474921 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -536.086299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.086299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316825 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -136.065 Base-Backbone interact. energy: 1.251 local terms energy: -139.463278 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -512.214344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.214344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.406669 (E_RNA) where: Base-Base interactions energy: -379.990 where: short stacking energy: -134.161 Base-Backbone interact. energy: 0.366 local terms energy: -133.782309 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -35.931 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -522.173265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.173265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.820882 (E_RNA) where: Base-Base interactions energy: -385.839 where: short stacking energy: -140.896 Base-Backbone interact. energy: 0.149 local terms energy: -137.130277 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -40.149 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: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -532.511514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.511514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.332475 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -139.024 Base-Backbone interact. energy: 0.055 local terms energy: -142.197804 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -447.892213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.892213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.497162 (E_RNA) where: Base-Base interactions energy: -324.137 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.437 local terms energy: -128.923700 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -29.995 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -611.674520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.674520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756579 (E_RNA) where: Base-Base interactions energy: -448.582 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.001 local terms energy: -163.173456 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.497 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.747420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918063 (E_RNA) where: Base-Base interactions energy: -455.224 where: short stacking energy: -177.602 Base-Backbone interact. energy: -0.001 local terms energy: -148.692967 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.383 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -594.103248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473141 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.159 local terms energy: -148.900170 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -601.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878343 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -174.894 Base-Backbone interact. energy: -0.002 local terms energy: -159.779459 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -550.841842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.841842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175221 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -142.988 Base-Backbone interact. energy: 0.330 local terms energy: -140.807019 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.333 (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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -537.301247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153350 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -144.186 Base-Backbone interact. energy: 0.192 local terms energy: -142.673773 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -541.834342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.834342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.547330 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -153.364 Base-Backbone interact. energy: 1.936 local terms energy: -151.052535 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -503.750026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.750026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.736096 (E_RNA) where: Base-Base interactions energy: -377.931 where: short stacking energy: -138.077 Base-Backbone interact. energy: 1.836 local terms energy: -130.641271 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -525.914103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.914103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.447475 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -154.966 Base-Backbone interact. energy: 3.985 local terms energy: -127.475318 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.499 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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -447.001599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.001599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.208784 (E_RNA) where: Base-Base interactions energy: -343.306 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.229 local terms energy: -107.673217 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -613.114054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.114054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.227851 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.012 local terms energy: -169.431469 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -51.265 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: 137 Temperature: 0.950000 Total energy: -599.140494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.426147 (E_RNA) where: Base-Base interactions energy: -450.658 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.122 local terms energy: -149.068664 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -598.869634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187922 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.013 local terms energy: -158.110688 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -603.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.213331 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.004 local terms energy: -163.022808 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.220 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -548.237936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155458 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.070 local terms energy: -139.900801 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -526.743640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156394 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -148.130 Base-Backbone interact. energy: 2.030 local terms energy: -133.004796 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.413 (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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -533.010078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601028 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -151.550 Base-Backbone interact. energy: 1.413 local terms energy: -134.310507 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -536.956185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.956185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405382 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -144.722 Base-Backbone interact. energy: 3.486 local terms energy: -139.113731 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.184 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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -494.452848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.452848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080797 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.621 local terms energy: -118.098460 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -423.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.909171 (E_RNA) where: Base-Base interactions energy: -339.343 where: short stacking energy: -130.959 Base-Backbone interact. energy: 0.584 local terms energy: -98.150186 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -613.251559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.251559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.292793 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.003 local terms energy: -168.744071 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -614.700019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.700019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.833043 (E_RNA) where: Base-Base interactions energy: -454.364 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.086 local terms energy: -160.383063 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.677 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -605.368915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675869 (E_RNA) where: Base-Base interactions energy: -446.663 where: short stacking energy: -176.762 Base-Backbone interact. energy: -0.001 local terms energy: -159.012426 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -51.925 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -589.560083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803640 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.044 local terms energy: -156.494338 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.244 (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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -534.952987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.952987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759331 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.371 local terms energy: -140.809067 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -541.882181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.882181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471271 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.165 local terms energy: -137.084989 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -541.501645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.501645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037193 (E_RNA) where: Base-Base interactions energy: -398.328 where: short stacking energy: -150.537 Base-Backbone interact. energy: 1.484 local terms energy: -145.192581 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.723 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -537.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776992 (E_RNA) where: Base-Base interactions energy: -399.713 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.338 local terms energy: -137.725202 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.759 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -512.491217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.491217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.999088 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -144.429 Base-Backbone interact. energy: 1.193 local terms energy: -130.107371 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.495 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -447.576878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.576878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.555207 (E_RNA) where: Base-Base interactions energy: -330.974 where: short stacking energy: -131.485 Base-Backbone interact. energy: 0.402 local terms energy: -124.983300 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.722372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.722372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.794885 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.630 local terms energy: -167.319806 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -605.661434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071396 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.012 local terms energy: -163.461004 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -605.568903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965117 (E_RNA) where: Base-Base interactions energy: -450.393 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.005 local terms energy: -155.567958 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -592.353875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721089 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.273037 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.280 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -548.834551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680914 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -153.721 Base-Backbone interact. energy: -1.372 local terms energy: -140.873424 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -544.077940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.077940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.314074 (E_RNA) where: Base-Base interactions energy: -407.268 where: short stacking energy: -145.533 Base-Backbone interact. energy: -1.456 local terms energy: -135.589563 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -39.979 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: 139 Temperature: 1.200000 Total energy: -528.266922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.035155 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -148.985 Base-Backbone interact. energy: 0.852 local terms energy: -124.434344 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -526.584681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.324246 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -149.531 Base-Backbone interact. energy: 1.373 local terms energy: -139.272672 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -38.976 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -519.650262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224213 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -133.572 Base-Backbone interact. energy: 0.496 local terms energy: -142.634552 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.451 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -450.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.750305 (E_RNA) where: Base-Base interactions energy: -338.466 where: short stacking energy: -125.656 Base-Backbone interact. energy: 0.535 local terms energy: -121.819214 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -612.461326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.679961 (E_RNA) where: Base-Base interactions energy: -452.331 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.042 local terms energy: -160.306620 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -600.492071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.646312 (E_RNA) where: Base-Base interactions energy: -449.379 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.002 local terms energy: -151.741953 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -592.189715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444353 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -172.893 Base-Backbone interact. energy: -1.150 local terms energy: -159.971153 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -605.726190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.074430 (E_RNA) where: Base-Base interactions energy: -447.434 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.006 local terms energy: -158.635206 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -546.910613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.910613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.635478 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -150.374 Base-Backbone interact. energy: 2.381 local terms energy: -147.322656 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -42.498 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -529.381549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185580 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -150.010 Base-Backbone interact. energy: -0.085 local terms energy: -138.216147 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -534.803786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208616 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.901 local terms energy: -138.546045 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.907 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -518.730515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.730515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954760 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -146.993 Base-Backbone interact. energy: 1.228 local terms energy: -124.989211 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -37.997 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -517.004509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.004509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981234 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -139.765 Base-Backbone interact. energy: 1.661 local terms energy: -146.229315 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -465.024507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.024507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.505952 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.025 local terms energy: -109.784537 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -33.560 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -609.530121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.530121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768266 (E_RNA) where: Base-Base interactions energy: -451.258 where: short stacking energy: -175.264 Base-Backbone interact. energy: -0.122 local terms energy: -158.388196 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.433049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.433049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759101 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.002 local terms energy: -159.826710 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.310 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -600.010199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039183 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.243 local terms energy: -160.264981 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -599.309303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.309303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678486 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.242 local terms energy: -159.856526 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -539.550141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.550141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023415 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.164 local terms energy: -141.664557 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -540.078864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.078864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449312 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -155.488 Base-Backbone interact. energy: 3.290 local terms energy: -130.054107 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -44.103 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -530.036961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596595 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.090 local terms energy: -148.667983 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.560 (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: 141 Temperature: 1.250000 Total energy: -539.188695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458229 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -150.800 Base-Backbone interact. energy: 1.550 local terms energy: -135.931333 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -510.848535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908097 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -145.491 Base-Backbone interact. energy: 0.545 local terms energy: -124.472711 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -472.351500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470053 (E_RNA) where: Base-Base interactions energy: -355.673 where: short stacking energy: -129.206 Base-Backbone interact. energy: 1.489 local terms energy: -125.285555 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -604.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208595 (E_RNA) where: Base-Base interactions energy: -444.166 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.000 local terms energy: -161.041736 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -604.020230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137777 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.042 local terms energy: -158.206672 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -599.840516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.840516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269543 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -176.514 Base-Backbone interact. energy: -0.633 local terms energy: -156.812235 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -599.655065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976891 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.289 local terms energy: -162.794034 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -547.414187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.414187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.188571 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -150.396 Base-Backbone interact. energy: 1.750 local terms energy: -147.602746 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.202 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -542.603933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378608 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -154.864 Base-Backbone interact. energy: 3.581 local terms energy: -147.592547 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -37.458 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -544.220465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.220465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745790 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -157.349 Base-Backbone interact. energy: 0.352 local terms energy: -134.511298 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -516.464393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.464393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433916 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -149.557 Base-Backbone interact. energy: 0.191 local terms energy: -133.654801 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -474.382756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.160217 (E_RNA) where: Base-Base interactions energy: -371.446 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.616 local terms energy: -106.098498 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -31.827 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -497.003515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.003515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.020082 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -137.234 Base-Backbone interact. energy: 0.428 local terms energy: -121.582663 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -611.781925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.781925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.843296 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.001 local terms energy: -167.749413 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -607.713414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.713414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884297 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.240 local terms energy: -162.936953 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -52.309 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.416044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969464 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.553868 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.400 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: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -550.027359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.027359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.687780 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -152.508 Base-Backbone interact. energy: 0.178 local terms energy: -143.152453 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -579.074545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771691 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.005 local terms energy: -147.378886 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -556.166606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794457 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.283 local terms energy: -143.548173 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -41.998 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -529.073221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353610 (E_RNA) where: Base-Base interactions energy: -388.301 where: short stacking energy: -144.959 Base-Backbone interact. energy: 1.879 local terms energy: -143.931950 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -496.876597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.876597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646508 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -142.466 Base-Backbone interact. energy: 0.283 local terms energy: -127.465682 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -483.305872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.305872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130850 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -135.465 Base-Backbone interact. energy: 2.034 local terms energy: -123.019360 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -495.702598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.702598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958692 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -135.362 Base-Backbone interact. energy: 1.305 local terms energy: -136.320580 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -618.471953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.471953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.668282 (E_RNA) where: Base-Base interactions energy: -455.704 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.001 local terms energy: -162.963288 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.298 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -612.206021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.706528 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.284 local terms energy: -172.412328 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -563.826985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.826985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172522 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.672 local terms energy: -143.464660 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -38.928 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -590.041109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334955 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.001 local terms energy: -151.927002 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -561.117609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495157 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -156.388 Base-Backbone interact. energy: 3.001 local terms energy: -145.381653 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -43.090 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -575.050942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691606 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.001 local terms energy: -143.217897 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -47.740 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -515.642824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193722 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -144.034 Base-Backbone interact. energy: 4.868 local terms energy: -121.083525 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -37.351 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -521.190542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.190542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.972680 (E_RNA) where: Base-Base interactions energy: -387.893 where: short stacking energy: -144.371 Base-Backbone interact. energy: -1.034 local terms energy: -133.045738 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -496.002944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.002944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.841077 (E_RNA) where: Base-Base interactions energy: -379.699 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.048 local terms energy: -119.093791 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -476.431921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.431921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.183843 (E_RNA) where: Base-Base interactions energy: -364.027 where: short stacking energy: -140.052 Base-Backbone interact. energy: 2.368 local terms energy: -116.524160 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 1.752 (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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -613.610301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.610301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.028651 (E_RNA) where: Base-Base interactions energy: -455.659 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.400495 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.418 (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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -611.398987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.398987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450953 (E_RNA) where: Base-Base interactions energy: -454.268 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.013 local terms energy: -157.169375 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -568.484885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626492 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.746 local terms energy: -153.615508 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -41.847 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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -597.478954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694809 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.000 local terms energy: -161.569693 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -569.590127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723528 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.475 local terms energy: -143.149043 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -572.889010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.889010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282834 (E_RNA) where: Base-Base interactions energy: -429.509 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.005 local terms energy: -144.121008 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -525.901239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.901239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.839266 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -148.074 Base-Backbone interact. energy: 2.344 local terms energy: -132.958604 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -512.529651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.529651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194465 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -136.384 Base-Backbone interact. energy: 6.337 local terms energy: -139.672493 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -40.459 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: 145 Temperature: 1.300000 Total energy: -541.698902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.698902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383162 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -154.239 Base-Backbone interact. energy: 0.734 local terms energy: -138.060277 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -40.028 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -469.614615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.614615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.450689 (E_RNA) where: Base-Base interactions energy: -353.706 where: short stacking energy: -129.521 Base-Backbone interact. energy: -0.313 local terms energy: -117.431307 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -616.280936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.280936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.379139 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.711250 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -607.268526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807634 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.006 local terms energy: -163.966469 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -46.842 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -604.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367704 (E_RNA) where: Base-Base interactions energy: -442.136 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.008 local terms energy: -162.224018 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -562.990994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.990994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136870 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -149.727 Base-Backbone interact. energy: 0.490 local terms energy: -151.112700 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -581.934713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.100819 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.001 local terms energy: -154.722359 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -566.171284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.171284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756759 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.231 local terms energy: -149.751713 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -507.341690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.967816 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -142.130 Base-Backbone interact. energy: 4.393 local terms energy: -133.433733 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -509.126330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.126330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444070 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.405 local terms energy: -142.765849 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -496.097500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.097500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579044 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.141 local terms energy: -127.181568 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -507.510768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132478 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -137.958 Base-Backbone interact. energy: 0.379 local terms energy: -129.305764 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -615.990464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.990464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.182925 (E_RNA) where: Base-Base interactions energy: -450.030 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.005 local terms energy: -166.147729 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -50.462 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -609.278536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.534296 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.001 local terms energy: -162.891515 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -602.395498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725274 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.000 local terms energy: -167.479989 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.670926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971920 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.002 local terms energy: -154.357459 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -49.384 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -550.983087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055429 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.335 local terms energy: -143.673463 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -38.828 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -561.193289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208492 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.339 local terms energy: -144.391526 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -42.248 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -518.640987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.640987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013571 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.195 local terms energy: -136.504550 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -480.009976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.009976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483416 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -135.972 Base-Backbone interact. energy: 0.419 local terms energy: -117.731059 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -491.397765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.397765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.252270 (E_RNA) where: Base-Base interactions energy: -367.983 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.030 local terms energy: -126.239347 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -515.262942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.262942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.886907 (E_RNA) where: Base-Base interactions energy: -386.920 where: short stacking energy: -148.821 Base-Backbone interact. energy: -1.277 local terms energy: -127.690408 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.127812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.127812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285402 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.003 local terms energy: -168.428512 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.202303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.202303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385123 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.000 local terms energy: -167.268113 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -603.671139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.671139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924431 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.074 local terms energy: -162.092325 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -52.193 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.098057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477353 (E_RNA) where: Base-Base interactions energy: -439.873 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.001 local terms energy: -153.603588 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -546.265958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.976635 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -149.966 Base-Backbone interact. energy: 1.138 local terms energy: -150.121007 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -38.321 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -558.573667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.573667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.195780 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.269 local terms energy: -149.769891 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -519.465914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.465914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133217 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -147.657 Base-Backbone interact. energy: -1.083 local terms energy: -130.277586 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -491.571939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.571939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.921047 (E_RNA) where: Base-Base interactions energy: -351.844 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.607 local terms energy: -143.469892 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -526.079217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.624137 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -153.065 Base-Backbone interact. energy: 0.338 local terms energy: -128.687468 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -42.298 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -489.681656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.681656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.359726 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.564 local terms energy: -121.802168 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 2.678 (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: 149 Temperature: 0.900000 Total energy: -603.739131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995022 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.005 local terms energy: -160.878962 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -607.415210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599339 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.005 local terms energy: -162.381579 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -608.731028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.731028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047495 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.000 local terms energy: -168.938887 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -601.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042555 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.124 local terms energy: -166.172767 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.426 (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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -539.800285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.693767 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -150.102 Base-Backbone interact. energy: -1.036 local terms energy: -134.943398 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.772 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -567.720481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.654767 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.568 local terms energy: -137.133764 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -43.682 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -502.778898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.778898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.539356 (E_RNA) where: Base-Base interactions energy: -367.076 where: short stacking energy: -136.668 Base-Backbone interact. energy: 0.099 local terms energy: -140.147256 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -525.278016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542367 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.695 local terms energy: -141.524152 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -486.133412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.133412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.473440 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.369 local terms energy: -124.013588 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -500.828993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.828993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007258 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.131 local terms energy: -135.386271 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 6.178 (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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -619.909283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.909283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.423837 (E_RNA) where: Base-Base interactions energy: -449.399 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.001 local terms energy: -171.024466 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -607.457429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.537250 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.009 local terms energy: -163.739418 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -596.060289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511937 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.398787 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.631 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -576.957537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314772 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.053 local terms energy: -146.702255 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -563.643868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.261324 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.153 local terms energy: -150.993700 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -44.257 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -543.538695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.538695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271000 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -153.067 Base-Backbone interact. energy: 3.789 local terms energy: -147.116208 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -536.623564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.623564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243805 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -150.844 Base-Backbone interact. energy: 0.992 local terms energy: -135.134351 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -40.496 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -503.629695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.688651 (E_RNA) where: Base-Base interactions energy: -380.300 where: short stacking energy: -143.919 Base-Backbone interact. energy: 1.094 local terms energy: -125.483215 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -484.840366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.840366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.005537 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.581 local terms energy: -115.701544 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -10.539 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -464.291362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.291362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624387 (E_RNA) where: Base-Base interactions energy: -353.052 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.575 local terms energy: -113.997117 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 3.333 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -612.452384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.452384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.604553 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.002 local terms energy: -173.351074 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -610.794605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819191 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.002 local terms energy: -164.342024 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -601.906223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203996 (E_RNA) where: Base-Base interactions energy: -448.336 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.241 local terms energy: -153.626432 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -51.983 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: 151 Temperature: 1.050000 Total energy: -581.117323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301314 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.003 local terms energy: -148.870176 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -569.235691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626072 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -161.474 Base-Backbone interact. energy: 0.158 local terms energy: -145.631937 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -547.874823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.874823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306685 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -149.190 Base-Backbone interact. energy: 0.547 local terms energy: -133.541902 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -42.136 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -545.601228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673057 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -159.998 Base-Backbone interact. energy: 1.724 local terms energy: -130.548533 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -515.006596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.006596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455632 (E_RNA) where: Base-Base interactions energy: -382.561 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.073 local terms energy: -133.878215 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -511.707908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.707908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972845 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.291 local terms energy: -147.425135 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.370 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -472.626600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.626600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.830383 (E_RNA) where: Base-Base interactions energy: -343.313 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.766 local terms energy: -133.751869 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -38.820 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: 152 Temperature: 0.900000 Total energy: -617.506883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.506883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.815454 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -174.242 Base-Backbone interact. energy: 0.042 local terms energy: -171.447133 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -600.908358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.908358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324563 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.001 local terms energy: -157.506852 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.572 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: 152 Temperature: 1.000000 Total energy: -590.162483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.162483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396217 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.042 local terms energy: -150.771262 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -593.427845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.536086 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.001 local terms energy: -156.919315 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -560.475479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726831 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.046 local terms energy: -145.876357 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -536.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.150992 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -150.872 Base-Backbone interact. energy: 2.110 local terms energy: -137.908717 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.799 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -530.620025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227108 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -147.625 Base-Backbone interact. energy: 0.589 local terms energy: -137.003309 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -509.329844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.614091 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -141.204 Base-Backbone interact. energy: 0.341 local terms energy: -129.878647 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -527.673730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.673730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.093461 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.239 local terms energy: -130.042846 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -478.219916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.219916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663788 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.258 local terms energy: -118.892757 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -616.447578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.447578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565361 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.002 local terms energy: -171.819035 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.500 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -600.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966727 (E_RNA) where: Base-Base interactions energy: -436.991 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -164.349409 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -597.541870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619358 (E_RNA) where: Base-Base interactions energy: -448.319 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.003 local terms energy: -149.296955 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.237 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.399769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506830 (E_RNA) where: Base-Base interactions energy: -442.222 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.001 local terms energy: -150.283820 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.935 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -568.220083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689057 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.241 local terms energy: -151.850923 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.193 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -551.260091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.260091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427708 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -150.929 Base-Backbone interact. energy: 1.193 local terms energy: -135.599126 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -43.656 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -545.507955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.507955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774694 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -154.145 Base-Backbone interact. energy: 0.267 local terms energy: -135.573054 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.629 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -528.156514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.127322 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -151.722 Base-Backbone interact. energy: 0.906 local terms energy: -133.054125 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -491.178218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.178218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448518 (E_RNA) where: Base-Base interactions energy: -366.540 where: short stacking energy: -140.507 Base-Backbone interact. energy: 0.837 local terms energy: -130.876922 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -476.653643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.653643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.068977 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -132.979 Base-Backbone interact. energy: 0.929 local terms energy: -120.940672 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -32.446 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -618.368594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.368594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.588263 (E_RNA) where: Base-Base interactions energy: -455.969 where: short stacking energy: -177.493 Base-Backbone interact. energy: -0.001 local terms energy: -162.618267 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.591 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -601.767269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955280 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.003 local terms energy: -156.001274 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.742 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -602.708206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.708206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130103 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.001 local terms energy: -164.320908 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -597.957592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.957592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198988 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.412 local terms energy: -153.229592 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -551.328905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776776 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -152.003 Base-Backbone interact. energy: 0.710 local terms energy: -141.139277 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -40.214 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -579.663188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848633 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -161.343 Base-Backbone interact. energy: 0.791 local terms energy: -150.218211 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -521.073411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.631106 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -148.696 Base-Backbone interact. energy: 0.654 local terms energy: -129.412484 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -518.348339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.348339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724054 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.573 local terms energy: -130.997174 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -499.270234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.002492 (E_RNA) where: Base-Base interactions energy: -379.473 where: short stacking energy: -138.360 Base-Backbone interact. energy: 1.426 local terms energy: -124.955127 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 3.732 (S_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: 154 Temperature: 1.350000 Total energy: -487.918643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.918643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.793903 (E_RNA) where: Base-Base interactions energy: -369.878 where: short stacking energy: -142.495 Base-Backbone interact. energy: -1.020 local terms energy: -124.115094 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -624.697105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.697105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.819351 (E_RNA) where: Base-Base interactions energy: -453.096 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.003 local terms energy: -171.719847 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -608.638144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.638144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813954 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.000 local terms energy: -169.062897 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -48.185 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -604.270725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652098 (E_RNA) where: Base-Base interactions energy: -444.151 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.123 local terms energy: -160.377541 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -563.204455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413537 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.005 local terms energy: -145.263420 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -41.590 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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -578.721309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.721309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.069915 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -152.851395 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -568.779212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479530 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.000 local terms energy: -153.594428 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -45.488 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -516.786225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.035544 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -149.686 Base-Backbone interact. energy: 1.880 local terms energy: -122.227462 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -530.806319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.806319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569489 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.456 local terms energy: -138.040882 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -41.172 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -513.188212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.188212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429174 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.095 local terms energy: -131.357368 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.819 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -517.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.451071 (E_RNA) where: Base-Base interactions energy: -389.222 where: short stacking energy: -146.766 Base-Backbone interact. energy: 0.581 local terms energy: -132.861101 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -613.481038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.481038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.562768 (E_RNA) where: Base-Base interactions energy: -453.394 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.167518 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.783 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -605.536936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747483 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -175.869 Base-Backbone interact. energy: -0.001 local terms energy: -153.937989 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.744 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -567.655005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262276 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -153.078 Base-Backbone interact. energy: 2.001 local terms energy: -153.177028 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -40.467 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -596.688028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090962 (E_RNA) where: Base-Base interactions energy: -442.732 where: short stacking energy: -176.048 Base-Backbone interact. energy: -0.005 local terms energy: -154.354075 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -583.811430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021087 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.220 local terms energy: -151.244600 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -575.611973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.611973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022638 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.001 local terms energy: -147.100074 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -528.333937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.333937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.427035 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -149.855 Base-Backbone interact. energy: 2.105 local terms energy: -138.170742 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -41.231 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -524.156676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.055253 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -148.914 Base-Backbone interact. energy: 0.674 local terms energy: -129.329242 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -499.013430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.013430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589877 (E_RNA) where: Base-Base interactions energy: -366.896 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.342 local terms energy: -135.351949 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -494.819433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.819433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.849467 (E_RNA) where: Base-Base interactions energy: -365.798 where: short stacking energy: -130.250 Base-Backbone interact. energy: 2.878 local terms energy: -132.929040 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -616.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.992747 (E_RNA) where: Base-Base interactions energy: -445.613 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.576 local terms energy: -170.804589 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.110 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -612.930041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.930041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.286794 (E_RNA) where: Base-Base interactions energy: -446.024 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.000 local terms energy: -167.262562 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -52.272 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -561.410576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646587 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -160.942 Base-Backbone interact. energy: -1.166 local terms energy: -140.644784 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -40.455 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -593.407194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934143 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.002 local terms energy: -154.077746 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -52.241 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: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -578.699907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034862 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.005 local terms energy: -144.161687 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -48.496 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -536.744195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.744195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.987464 (E_RNA) where: Base-Base interactions energy: -414.229 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.123 local terms energy: -122.635025 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -571.920801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263099 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.581 local terms energy: -139.006958 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -529.298191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373713 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -148.374 Base-Backbone interact. energy: 5.558 local terms energy: -139.891922 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -492.014442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.014442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.617581 (E_RNA) where: Base-Base interactions energy: -360.919 where: short stacking energy: -137.223 Base-Backbone interact. energy: -1.120 local terms energy: -134.578087 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -489.359324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537318 (E_RNA) where: Base-Base interactions energy: -359.836 where: short stacking energy: -135.864 Base-Backbone interact. energy: -1.530 local terms energy: -131.171287 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.638 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -619.089529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.089529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.174937 (E_RNA) where: Base-Base interactions energy: -452.796 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.000 local terms energy: -166.378966 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -606.107770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.107770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419529 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.001 local terms energy: -165.685150 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -52.498 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -597.283280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.283280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397275 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.007 local terms energy: -158.647833 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -559.070190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.070190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.671806 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -155.896 Base-Backbone interact. energy: 0.964 local terms energy: -135.786100 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -529.829115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.829115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.066708 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.020 local terms energy: -129.177842 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -571.490775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260567 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.001 local terms energy: -145.774795 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.733 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -570.449641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.449641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843817 (E_RNA) where: Base-Base interactions energy: -425.344 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.006 local terms energy: -145.494317 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -525.105530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977952 (E_RNA) where: Base-Base interactions energy: -383.824 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.396 local terms energy: -142.757342 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -42.917 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -510.989385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946676 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -142.803 Base-Backbone interact. energy: 0.379 local terms energy: -131.596011 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.957 (S_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: -485.622021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.622021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.035032 (E_RNA) where: Base-Base interactions energy: -361.684 where: short stacking energy: -137.488 Base-Backbone interact. energy: 0.176 local terms energy: -130.527277 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 6.413 (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: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -621.258943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.258943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324567 (E_RNA) where: Base-Base interactions energy: -448.304 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.123 local terms energy: -172.898215 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -603.264816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843869 (E_RNA) where: Base-Base interactions energy: -450.519 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.280 local terms energy: -153.044973 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.428 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -598.859458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918160 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.011 local terms energy: -157.542339 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -562.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145207 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -155.024 Base-Backbone interact. energy: 2.777 local terms energy: -150.822343 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -39.448 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -542.927251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.507133 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -145.151 Base-Backbone interact. energy: 0.971 local terms energy: -144.482945 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -40.981 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -590.040822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188197 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -164.094 Base-Backbone interact. energy: -1.104 local terms energy: -155.188611 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -570.631808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842304 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.002 local terms energy: -142.473576 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -528.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093332 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.019 local terms energy: -135.982067 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -478.027544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.027544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.911629 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -127.627 Base-Backbone interact. energy: 3.495 local terms energy: -131.593682 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -486.756111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.756111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004435 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.594 local terms energy: -108.520960 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -616.224920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.224920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271820 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.003 local terms energy: -172.459060 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -601.622257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838935 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.058 local terms energy: -160.188088 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -604.175283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.175283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.502575 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.007 local terms energy: -164.389119 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.392 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -556.070851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436400 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.328 local terms energy: -148.350486 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -39.948 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -579.555077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552478 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.289 local terms energy: -156.296153 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.167536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.167536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461190 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -151.881 Base-Backbone interact. energy: 1.561 local terms energy: -146.639763 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -568.410822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.410822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608220 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.001 local terms energy: -140.602185 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -537.798610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037875 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -150.111 Base-Backbone interact. energy: 0.651 local terms energy: -132.530736 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -39.338 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -495.854805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.854805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.121659 (E_RNA) where: Base-Base interactions energy: -366.599 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.973 local terms energy: -131.549768 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -464.854964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.854964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.956398 (E_RNA) where: Base-Base interactions energy: -344.365 where: short stacking energy: -130.602 Base-Backbone interact. energy: 0.591 local terms energy: -125.183055 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -619.052108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.052108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.226599 (E_RNA) where: Base-Base interactions energy: -455.654 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.003 local terms energy: -164.105425 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -610.900934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.083627 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.212 local terms energy: -163.106753 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -599.815925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338631 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.003 local terms energy: -150.183133 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.299847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.299847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576401 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.290 local terms energy: -158.935647 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -546.402563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.402563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591843 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.443 local terms energy: -132.210393 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -588.790067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923711 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.001 local terms energy: -160.423756 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -546.026600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.446900 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -159.599 Base-Backbone interact. energy: 0.151 local terms energy: -128.290507 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -518.146807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.146807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265741 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -138.846 Base-Backbone interact. energy: -1.399 local terms energy: -137.036339 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -522.011970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.011970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331837 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -137.520 Base-Backbone interact. energy: 0.287 local terms energy: -132.320657 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -474.493563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.493563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.162434 (E_RNA) where: Base-Base interactions energy: -349.901 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.138 local terms energy: -128.123120 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -612.191482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.191482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.515679 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.046 local terms energy: -164.806798 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -610.976041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362535 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.002 local terms energy: -162.740455 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -595.499689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.499689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721141 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.000 local terms energy: -161.432897 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -591.602023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154341 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.211 local terms energy: -152.833387 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.169 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -593.209639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377175 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.000 local terms energy: -157.797741 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -52.178 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -549.500749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088106 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -147.547 Base-Backbone interact. energy: 1.881 local terms energy: -137.800811 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -39.470 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -540.587192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.587192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.000804 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -146.891 Base-Backbone interact. energy: 3.803 local terms energy: -142.579189 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -504.319240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.319240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343851 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -136.801 Base-Backbone interact. energy: 2.155 local terms energy: -133.759537 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -38.329 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -510.734126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.734126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980553 (E_RNA) where: Base-Base interactions energy: -379.010 where: short stacking energy: -141.369 Base-Backbone interact. energy: -0.040 local terms energy: -132.930361 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -457.106569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.106569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.551061 (E_RNA) where: Base-Base interactions energy: -325.603 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.129 local terms energy: -136.819750 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -615.172399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.172399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527954 (E_RNA) where: Base-Base interactions energy: -450.427 where: short stacking energy: -177.773 Base-Backbone interact. energy: -0.001 local terms energy: -165.100202 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -598.120925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296657 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.005 local terms energy: -150.551481 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.222 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -603.106206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.452540 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.001 local terms energy: -165.330796 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -595.341901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553319 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.333 local terms energy: -157.731107 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.709 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -596.828554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234838 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.003 local terms energy: -162.138871 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -535.070116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.452577 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -149.327 Base-Backbone interact. energy: 0.601 local terms energy: -131.589645 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -522.646186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.243059 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -143.441 Base-Backbone interact. energy: 0.052 local terms energy: -137.498791 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -546.961456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.961456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.580353 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.547 local terms energy: -140.883660 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -43.499 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -509.124243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.124243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.272108 (E_RNA) where: Base-Base interactions energy: -381.388 where: short stacking energy: -148.517 Base-Backbone interact. energy: 0.869 local terms energy: -129.753152 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.046 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -497.526597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.526597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643116 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -139.743 Base-Backbone interact. energy: -0.041 local terms energy: -124.474503 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -607.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.583698 (E_RNA) where: Base-Base interactions energy: -445.481 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.000 local terms energy: -163.143356 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -604.115407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144395 (E_RNA) where: Base-Base interactions energy: -451.513 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.002 local terms energy: -152.629537 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.278 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -597.989419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.989419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425831 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.000 local terms energy: -169.930688 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.341 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -600.361565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.361565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681073 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.854 local terms energy: -162.916182 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -588.911861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.911861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071502 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.003 local terms energy: -151.414760 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.301 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -546.250185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592675 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -151.253 Base-Backbone interact. energy: 2.204 local terms energy: -139.514747 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -539.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626179 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.033 local terms energy: -127.011957 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -39.694 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -530.695742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.695742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216725 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.149 local terms energy: -134.077982 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -38.220 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -505.126670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.126670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282834 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -138.393 Base-Backbone interact. energy: 0.046 local terms energy: -131.528088 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -507.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.407505 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -143.622 Base-Backbone interact. energy: 5.476 local terms energy: -116.052211 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -612.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.970270 (E_RNA) where: Base-Base interactions energy: -447.796 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.007 local terms energy: -165.738730 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -609.751820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.751820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066101 (E_RNA) where: Base-Base interactions energy: -449.326 where: short stacking energy: -177.804 Base-Backbone interact. energy: -0.006 local terms energy: -163.933336 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -603.740937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015647 (E_RNA) where: Base-Base interactions energy: -446.589 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.000 local terms energy: -157.426275 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.337 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: 165 Temperature: 1.050000 Total energy: -596.092502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289571 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.007 local terms energy: -160.135121 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -603.804082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945426 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.001 local terms energy: -166.575127 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -546.179719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.179719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510575 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -150.627 Base-Backbone interact. energy: -1.077 local terms energy: -140.893088 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -39.545 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -542.804503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.804503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.307077 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.021 local terms energy: -135.551597 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -41.727 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: 165 Temperature: 1.250000 Total energy: -511.232556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.232556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.739223 (E_RNA) where: Base-Base interactions energy: -376.980 where: short stacking energy: -129.974 Base-Backbone interact. energy: -0.233 local terms energy: -136.798997 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -525.556299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.556299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.366607 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -148.187 Base-Backbone interact. energy: 0.642 local terms energy: -133.407558 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. 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: -505.292028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.390740 (E_RNA) where: Base-Base interactions energy: -394.225 where: short stacking energy: -143.588 Base-Backbone interact. energy: 4.625 local terms energy: -116.790900 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -614.960455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.215634 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.007 local terms energy: -170.749728 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -608.973257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.077764 (E_RNA) where: Base-Base interactions energy: -448.031 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.001 local terms energy: -161.631050 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -602.284275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469382 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.004 local terms energy: -155.734344 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.181727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222185 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.212 local terms energy: -158.660937 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -595.391149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582619 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.000 local terms energy: -163.604207 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -544.586102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.586102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002766 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.989 local terms energy: -139.652075 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -541.716013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.716013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.685416 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -152.437 Base-Backbone interact. energy: 1.024 local terms energy: -139.095583 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -511.326649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.326649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165006 (E_RNA) where: Base-Base interactions energy: -387.383 where: short stacking energy: -141.566 Base-Backbone interact. energy: -0.091 local terms energy: -124.691603 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -525.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678981 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -151.184 Base-Backbone interact. energy: 1.006 local terms energy: -133.995989 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -489.516006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.516006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.822366 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.930 local terms energy: -126.666167 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 5.306 (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: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -616.051549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.051549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.182867 (E_RNA) where: Base-Base interactions energy: -449.531 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.005 local terms energy: -166.711572 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -610.072304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.072304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.094265 (E_RNA) where: Base-Base interactions energy: -448.271 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.000 local terms energy: -162.176884 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -605.115351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372121 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.000 local terms energy: -159.679460 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -595.086684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.086684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252543 (E_RNA) where: Base-Base interactions energy: -443.752 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.002 local terms energy: -151.498736 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -589.629380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029461 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.003 local terms energy: -156.970824 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.153215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126948 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -151.417 Base-Backbone interact. energy: 0.398 local terms energy: -143.096944 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -515.857227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.857227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.903061 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -142.985 Base-Backbone interact. energy: 1.006 local terms energy: -123.176663 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -520.441219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.441219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653578 (E_RNA) where: Base-Base interactions energy: -393.529 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.204 local terms energy: -127.920340 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -38.442 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -512.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.178381 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.326 local terms energy: -137.590287 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -488.804972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.804972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.761194 (E_RNA) where: Base-Base interactions energy: -368.385 where: short stacking energy: -138.069 Base-Backbone interact. energy: 1.859 local terms energy: -123.234591 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.810719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.810719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.046764 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.001 local terms energy: -169.252713 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.769 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: 168 Temperature: 0.950000 Total energy: -607.767091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.767091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127035 (E_RNA) where: Base-Base interactions energy: -448.543 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.007 local terms energy: -159.576868 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -594.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748199 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.579 local terms energy: -153.791155 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.262 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -593.255939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474954 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.165 local terms energy: -157.660405 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -597.890251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.135940 (E_RNA) where: Base-Base interactions energy: -447.463 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.044 local terms energy: -150.921116 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -558.807476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.807476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394307 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.906 local terms energy: -150.102137 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -42.277 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -513.358102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.358102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.360759 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.444 local terms energy: -134.907299 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -40.513 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -523.102090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648611 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -151.620 Base-Backbone interact. energy: 9.259 local terms energy: -129.971554 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -508.420388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.420388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.933872 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -145.039 Base-Backbone interact. energy: 1.928 local terms energy: -125.103789 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -507.289207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.289207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.171533 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.623 local terms energy: -134.533528 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -611.428162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.428162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560731 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -174.809 Base-Backbone interact. energy: -0.002 local terms energy: -168.313347 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -606.590938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.740826 (E_RNA) where: Base-Base interactions energy: -451.225 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.006 local terms energy: -155.509760 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.470 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: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -600.492813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917150 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.001 local terms energy: -158.380251 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -594.498625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982517 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.000 local terms energy: -162.366891 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -596.851184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374742 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.041 local terms energy: -153.751982 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.808 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -549.962569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061305 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.025 local terms energy: -138.308851 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -43.121 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -505.392418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.392418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512230 (E_RNA) where: Base-Base interactions energy: -378.004 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.393 local terms energy: -130.115256 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -538.290428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.290428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665099 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -154.390 Base-Backbone interact. energy: 2.925 local terms energy: -125.581108 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -510.020544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.020544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577359 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -132.707 Base-Backbone interact. energy: 3.701 local terms energy: -142.277775 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -39.194 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -498.227353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.227353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.655823 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -137.769 Base-Backbone interact. energy: -1.049 local terms energy: -134.463021 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -622.598502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.598502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.800228 (E_RNA) where: Base-Base interactions energy: -451.289 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.290 local terms energy: -171.643820 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -607.694733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968533 (E_RNA) where: Base-Base interactions energy: -447.447 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.048 local terms energy: -160.473224 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.905 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -602.701747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.701747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.038419 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.126 local terms energy: -160.779065 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -589.291159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955817 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.001 local terms energy: -151.281959 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.555 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -590.950741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295397 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -154.796274 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -559.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023300 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.098 local terms energy: -146.206596 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -539.367965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.367965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596245 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -149.099 Base-Backbone interact. energy: 6.069 local terms energy: -142.477672 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -507.959692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.959692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245213 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -143.004 Base-Backbone interact. energy: 0.395 local terms energy: -137.242133 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -500.306365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.306365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292647 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -135.716 Base-Backbone interact. energy: 1.354 local terms energy: -130.009529 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -505.634706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.634706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577577 (E_RNA) where: Base-Base interactions energy: -388.669 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.611 local terms energy: -117.297257 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -621.123664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.123664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.392845 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.240 local terms energy: -176.102020 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -610.200034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.200034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608787 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.002 local terms energy: -166.852477 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -597.616654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726654 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.001 local terms energy: -166.189267 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.300 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -577.501008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157149 (E_RNA) where: Base-Base interactions energy: -430.307 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.156 local terms energy: -147.693626 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -46.314 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -585.538066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.538066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175855 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.243 local terms energy: -153.863816 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.331 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: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -580.568155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009786 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.033 local terms energy: -151.260545 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -49.020 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -525.831093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.831093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859128 (E_RNA) where: Base-Base interactions energy: -394.198 where: short stacking energy: -144.251 Base-Backbone interact. energy: 6.266 local terms energy: -141.927714 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -507.040334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.040334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.990366 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -148.343 Base-Backbone interact. energy: -1.253 local terms energy: -129.206068 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 2.950 (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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -502.836803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.836803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897316 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -144.487 Base-Backbone interact. energy: 1.831 local terms energy: -129.315279 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -498.935441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.874154 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -140.942 Base-Backbone interact. energy: 0.883 local terms energy: -117.088100 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -35.769 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -617.263530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.263530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.342394 (E_RNA) where: Base-Base interactions energy: -453.295 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.008 local terms energy: -164.115338 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -609.090704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.090704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492322 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -174.584 Base-Backbone interact. energy: 0.377 local terms energy: -164.948630 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -600.159119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.249651 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.512765 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -588.925904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308253 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.000 local terms energy: -154.705118 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -587.679853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.679853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348914 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.122 local terms energy: -153.238981 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -573.456613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701956 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.053 local terms energy: -155.066927 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -50.103 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -537.870187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.285542 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -148.062 Base-Backbone interact. energy: 1.283 local terms energy: -147.795720 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -499.559718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.559718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.023811 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.524 local terms energy: -113.798276 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -520.776877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.491801 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.198 local terms energy: -132.404733 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 3.715 (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: 172 Temperature: 1.350000 Total energy: -477.243913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.243913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776199 (E_RNA) where: Base-Base interactions energy: -344.327 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.097 local terms energy: -135.352473 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -616.731001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.731001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.980394 (E_RNA) where: Base-Base interactions energy: -451.881 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.008 local terms energy: -165.091178 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.815 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -604.155735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.155735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597347 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.001 local terms energy: -166.398831 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.029 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -598.368584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460434 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -170.553 Base-Backbone interact. energy: 0.166 local terms energy: -152.090781 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -576.531247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709849 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.015 local terms energy: -135.366529 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -581.632762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.632762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784767 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.160 local terms energy: -148.439291 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -534.128026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755801 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -142.080 Base-Backbone interact. energy: 2.305 local terms energy: -137.243382 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -40.218 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -574.207607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.699869 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.015 local terms energy: -155.125463 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -525.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868900 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -148.359 Base-Backbone interact. energy: 0.273 local terms energy: -130.640095 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -502.378674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.043854 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -148.645 Base-Backbone interact. energy: 2.064 local terms energy: -121.760946 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -511.576238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.576238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.899796 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.173 local terms energy: -124.228664 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -595.703213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.703213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.852791 (E_RNA) where: Base-Base interactions energy: -448.619 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.378 local terms energy: -146.855013 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -48.597 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -613.172683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.172683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.454578 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.001 local terms energy: -160.546207 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -600.086675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292059 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.009 local terms energy: -157.799530 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -576.340556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706748 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.001 local terms energy: -142.412652 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -46.520 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.703314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829287 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -149.614164 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -523.991274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309340 (E_RNA) where: Base-Base interactions energy: -385.816 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.217 local terms energy: -138.276031 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.639 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -584.256704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.256704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404150 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.281 local terms energy: -150.368810 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -533.277817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.277817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.654035 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -155.245 Base-Backbone interact. energy: 0.931 local terms energy: -135.700395 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -532.481926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.481926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408961 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -141.619 Base-Backbone interact. energy: 3.761 local terms energy: -142.551153 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -507.163661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.163661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661032 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -149.698 Base-Backbone interact. energy: 1.574 local terms energy: -129.073281 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -608.979913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.272448 (E_RNA) where: Base-Base interactions energy: -448.314 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.005 local terms energy: -160.953201 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -605.143985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.725132 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.197 local terms energy: -161.157554 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -595.247988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647951 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.002 local terms energy: -156.566752 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.726 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -582.604460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899230 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.005 local terms energy: -149.890129 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -593.170011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521241 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.003 local terms energy: -159.931938 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -578.501858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012664 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.217 local terms energy: -151.386910 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -528.920904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.649360 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -149.395 Base-Backbone interact. energy: 2.090 local terms energy: -140.929730 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -532.340387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709914 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.083 local terms energy: -123.564147 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -525.480375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.918589 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -147.339 Base-Backbone interact. energy: 0.270 local terms energy: -129.200225 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -495.534985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.534985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.676349 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -139.009 Base-Backbone interact. energy: 4.367 local terms energy: -131.714138 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -619.525272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.525272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.644789 (E_RNA) where: Base-Base interactions energy: -455.832 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.811956 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.154 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -597.635854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884236 (E_RNA) where: Base-Base interactions energy: -448.569 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.128 local terms energy: -149.698142 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -596.138812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.225975 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.005 local terms energy: -157.778992 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -588.045749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708388 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.002 local terms energy: -158.057791 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -590.800899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.983538 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.486 local terms energy: -158.159263 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -576.201942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642587 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.166 local terms energy: -146.434944 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -550.186532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894259 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.193 local terms energy: -141.185913 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -509.587900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.587900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.630695 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -142.497 Base-Backbone interact. energy: 2.800 local terms energy: -140.591612 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -537.301643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.301643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.389038 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.402 local terms energy: -143.364510 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -494.176949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.176949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196393 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -133.984 Base-Backbone interact. energy: 0.636 local terms energy: -128.302927 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -613.591757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.591757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.797083 (E_RNA) where: Base-Base interactions energy: -450.026 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.001 local terms energy: -163.770508 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -52.381 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -602.966017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050506 (E_RNA) where: Base-Base interactions energy: -450.435 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.005 local terms energy: -153.390003 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -591.983605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349583 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.001 local terms energy: -148.597608 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -595.792411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.792411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033137 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.122 local terms energy: -162.404229 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -574.900297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667902 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.787 local terms energy: -143.544684 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -48.892 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: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -579.212448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909129 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.001 local terms energy: -146.525883 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -551.108027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.381599 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -162.806 Base-Backbone interact. energy: 1.374 local terms energy: -132.392403 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -517.920759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.920759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427930 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.288 local terms energy: -133.923104 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -504.724036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.941252 (E_RNA) where: Base-Base interactions energy: -388.187 where: short stacking energy: -142.464 Base-Backbone interact. energy: 1.895 local terms energy: -120.648487 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -38.134 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -487.438435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.438435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.559822 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -139.565 Base-Backbone interact. energy: -1.502 local terms energy: -125.804248 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.255637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.255637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.584839 (E_RNA) where: Base-Base interactions energy: -456.589 where: short stacking energy: -176.565 Base-Backbone interact. energy: -0.001 local terms energy: -155.060253 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.601998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667029 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.003 local terms energy: -155.056147 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -591.440073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859395 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.122 local terms energy: -156.149631 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -48.638 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -589.606673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.023109 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -155.138862 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -589.882514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943309 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.003 local terms energy: -149.431495 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.970 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -583.631569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961327 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.412 local terms energy: -150.516596 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -517.259295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.724168 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.254 local terms energy: -123.801781 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -535.194127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.194127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.357961 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -152.408 Base-Backbone interact. energy: 2.451 local terms energy: -131.581658 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -41.351 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: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -503.973149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.973149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.848485 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -147.183 Base-Backbone interact. energy: 3.359 local terms energy: -124.380768 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 4.875 (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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -494.961667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.961667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924449 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -141.987 Base-Backbone interact. energy: 0.659 local terms energy: -127.069141 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -617.907860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.907860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.243553 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.004 local terms energy: -171.401709 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.453 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -611.320883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724091 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.009 local terms energy: -165.991048 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -600.150982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341711 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.001 local terms energy: -157.379906 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -605.513510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329286 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -175.742 Base-Backbone interact. energy: -0.003 local terms energy: -161.000722 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -590.184864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430799 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.001 local terms energy: -153.345273 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -579.736958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.329005 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.122 local terms energy: -160.455612 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -508.026219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940494 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -140.665 Base-Backbone interact. energy: 0.849 local terms energy: -127.295294 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -515.260373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.260373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789890 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.313 local terms energy: -124.032608 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -541.000430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400349 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.005 local terms energy: -139.083564 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -498.338128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.338128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.919367 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -140.480 Base-Backbone interact. energy: 0.372 local terms energy: -133.128177 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -613.149933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.149933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.537965 (E_RNA) where: Base-Base interactions energy: -449.085 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.362 local terms energy: -164.090563 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.581 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -612.731879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.731879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.004816 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.005 local terms energy: -165.167044 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.860 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: 180 Temperature: 1.000000 Total energy: -595.451709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.623073 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.002 local terms energy: -158.634435 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -593.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.006201 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.004 local terms energy: -154.937359 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -577.786777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.914942 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.005 local terms energy: -151.461716 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -573.952663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483417 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.001 local terms energy: -153.170615 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -529.867292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.867292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.636035 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -143.635 Base-Backbone interact. energy: 0.155 local terms energy: -139.596092 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -526.867712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513885 (E_RNA) where: Base-Base interactions energy: -392.831 where: short stacking energy: -145.941 Base-Backbone interact. energy: 2.357 local terms energy: -137.039944 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -521.634890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.634890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.024805 (E_RNA) where: Base-Base interactions energy: -394.770 where: short stacking energy: -141.974 Base-Backbone interact. energy: 0.815 local terms energy: -128.069566 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -505.734144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.734144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878381 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.618 local terms energy: -124.345302 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -620.846115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.846115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.139624 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.000 local terms energy: -170.159370 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.765 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -594.869690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576766 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -161.676724 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -605.134822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.134822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263897 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.003 local terms energy: -157.479461 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -600.025733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.296269 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.280 local terms energy: -156.596940 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.436 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -584.124126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525471 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.264 local terms energy: -154.592868 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -528.111471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.111471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.696251 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -150.374 Base-Backbone interact. energy: 0.165 local terms energy: -120.110423 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -566.019130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574630 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.001 local terms energy: -146.874428 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -533.826215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187312 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.337 local terms energy: -134.812983 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -514.418746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.418746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.385376 (E_RNA) where: Base-Base interactions energy: -377.124 where: short stacking energy: -140.746 Base-Backbone interact. energy: 1.971 local terms energy: -140.232629 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -38.523 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -492.206649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.206649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870850 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -138.051 Base-Backbone interact. energy: 2.624 local terms energy: -121.274266 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -613.393890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.393890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590763 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.532 local terms energy: -165.585045 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.253 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -600.098949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.098949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253227 (E_RNA) where: Base-Base interactions energy: -448.470 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.010 local terms energy: -151.773199 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -50.490 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: 182 Temperature: 1.000000 Total energy: -599.737841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258019 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.014 local terms energy: -172.269576 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -585.454227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660278 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.215 local terms energy: -150.068693 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.444926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897152 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.721 local terms energy: -158.899558 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -526.331045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.331045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.814255 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.503 local terms energy: -136.213001 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -39.340 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -570.335173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687349 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.742 local terms energy: -135.302914 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -536.893503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.893503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.844003 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -143.287 Base-Backbone interact. energy: 0.084 local terms energy: -145.624218 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -43.106 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -504.739434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.739434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.308488 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -139.966 Base-Backbone interact. energy: 0.108 local terms energy: -118.693707 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -500.069190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.069190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.260073 (E_RNA) where: Base-Base interactions energy: -380.789 where: short stacking energy: -145.997 Base-Backbone interact. energy: 0.227 local terms energy: -124.698584 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -37.976 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -622.461424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.461424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.625086 (E_RNA) where: Base-Base interactions energy: -455.200 where: short stacking energy: -179.235 Base-Backbone interact. energy: -0.238 local terms energy: -167.186823 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -49.703 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -594.013584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284286 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -166.748 Base-Backbone interact. energy: 0.919 local terms energy: -162.962476 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -51.296 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -596.626771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057284 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.001 local terms energy: -157.317797 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -596.295267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501749 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.002 local terms energy: -153.042116 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -589.993342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.993342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.274610 (E_RNA) where: Base-Base interactions energy: -439.274 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.474 local terms energy: -150.527447 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.722 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -563.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666264 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -156.785 Base-Backbone interact. energy: 2.305 local terms energy: -146.842678 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -518.880140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.880140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530073 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -147.435 Base-Backbone interact. energy: 0.116 local terms energy: -130.957746 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -527.304137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991256 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -151.370 Base-Backbone interact. energy: 3.549 local terms energy: -126.541147 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -38.360 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -529.890872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668002 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.068 local terms energy: -133.509481 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -41.253 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: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -501.291820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015689 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -147.683 Base-Backbone interact. energy: 3.750 local terms energy: -122.306440 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -41.105 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -606.801990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.801990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034569 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.589 local terms energy: -167.980775 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.926193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.926193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.236300 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.158 local terms energy: -154.893361 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -601.256173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416979 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.004 local terms energy: -169.006786 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.641725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.641725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.823010 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.003 local terms energy: -150.706320 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.951 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -589.195918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500401 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.238 local terms energy: -159.640402 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -566.259865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721215 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -166.042 Base-Backbone interact. energy: 0.979 local terms energy: -140.441995 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -533.575553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288489 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -145.627 Base-Backbone interact. energy: 3.901 local terms energy: -136.134128 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -511.103877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.322523 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.451 local terms energy: -132.572343 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -521.622167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.328879 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -151.203 Base-Backbone interact. energy: 1.493 local terms energy: -129.128540 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -517.937812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236468 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -152.745 Base-Backbone interact. energy: 0.261 local terms energy: -121.364549 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -618.148530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.148530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.523761 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.240 local terms energy: -171.102578 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.501 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: 185 Temperature: 0.950000 Total energy: -607.720342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.720342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739072 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.002 local terms energy: -164.221240 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -49.055 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -598.417408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.417408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742360 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.004 local terms energy: -151.104522 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -593.297455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482685 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.001 local terms energy: -157.192049 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -596.199095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700243 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.001 local terms energy: -161.214078 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.945 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: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -571.080011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870105 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -163.318 Base-Backbone interact. energy: 1.033 local terms energy: -151.361423 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -540.739381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.042100 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -153.873 Base-Backbone interact. energy: 3.632 local terms energy: -136.015027 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -512.981881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.981881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.670580 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.378 local terms energy: -123.879573 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -37.929 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -518.071121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372387 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -141.999 Base-Backbone interact. energy: 3.724 local terms energy: -132.040757 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -40.940 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -502.236279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.236279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.596538 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -142.771 Base-Backbone interact. energy: 8.985 local terms energy: -132.091213 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -613.513305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.513305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.611622 (E_RNA) where: Base-Base interactions energy: -451.094 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.516477 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.711772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040007 (E_RNA) where: Base-Base interactions energy: -448.483 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.004 local terms energy: -158.553104 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -604.787555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.787555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911086 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.042 local terms energy: -157.887338 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -591.152977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450902 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.001 local terms energy: -145.602541 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -592.724302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084932 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.008 local terms energy: -154.730782 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.996 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: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -589.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030319 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -167.311 Base-Backbone interact. energy: 3.048 local terms energy: -163.402936 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -527.304710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517845 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.214 local terms energy: -138.047040 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 4.213 (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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -501.784758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.784758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.510947 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -144.946 Base-Backbone interact. energy: 1.016 local terms energy: -125.394984 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -35.182 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -519.784249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.784249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.321268 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -144.004 Base-Backbone interact. energy: 1.465 local terms energy: -133.881902 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -509.217161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822618 (E_RNA) where: Base-Base interactions energy: -378.082 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.105 local terms energy: -131.635719 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -41.977 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -599.935765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118062 (E_RNA) where: Base-Base interactions energy: -448.045 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.001 local terms energy: -152.072215 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.978 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: 187 Temperature: 0.950000 Total energy: -614.184121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.184121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.419992 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.118547 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.346 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -596.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531853 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.005 local terms energy: -159.891585 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -588.892671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156635 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.003 local terms energy: -161.432471 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -582.390087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548112 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.006 local terms energy: -142.450777 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -585.024097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443869 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -175.645 Base-Backbone interact. energy: 0.369 local terms energy: -149.635754 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -535.395830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.395830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.477975 (E_RNA) where: Base-Base interactions energy: -397.445 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.414 local terms energy: -138.619025 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -519.413346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817741 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.395 local terms energy: -148.821164 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -41.759 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: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -500.631394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.631394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.399336 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.552 local terms energy: -120.235049 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -38.522 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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -544.300917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.613903 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.007 local terms energy: -136.294764 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -613.716243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.716243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.191330 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.043 local terms energy: -165.734581 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -596.901793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189735 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.005 local terms energy: -159.676572 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -590.093948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905262 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.000 local terms energy: -162.176313 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -592.123541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.307678 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.001 local terms energy: -158.639583 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -589.389215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660788 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.019 local terms energy: -159.314221 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -581.639294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917040 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.001 local terms energy: -153.892943 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -48.381 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -526.875008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232248 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -147.428 Base-Backbone interact. energy: 0.559 local terms energy: -136.760090 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -514.167834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.358226 (E_RNA) where: Base-Base interactions energy: -383.292 where: short stacking energy: -141.076 Base-Backbone interact. energy: -1.865 local terms energy: -133.201327 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -555.880413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285646 (E_RNA) where: Base-Base interactions energy: -412.456 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.004 local terms energy: -143.825964 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -43.913 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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -492.002893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.002893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463553 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.459 local terms energy: -133.449943 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 5.461 (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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -627.799464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.799464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.030600 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.002 local terms energy: -174.586488 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -609.440807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.440807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.515941 (E_RNA) where: Base-Base interactions energy: -448.744 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.003 local terms energy: -160.769059 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -589.349969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631331 (E_RNA) where: Base-Base interactions energy: -432.369 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.123 local terms energy: -157.139573 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -592.102737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014047 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.002 local terms energy: -155.293985 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.526 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -594.678067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140389 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.000 local terms energy: -159.909829 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.346 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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -579.268223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459841 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.004 local terms energy: -151.537152 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -524.221317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.852511 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.538 local terms energy: -123.507211 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -565.476896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790862 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.031 local terms energy: -145.014866 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -45.110 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -497.524208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.199819 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -135.499 Base-Backbone interact. energy: -0.917 local terms energy: -124.381346 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -506.224661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.064887 (E_RNA) where: Base-Base interactions energy: -379.685 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.920 local terms energy: -127.460163 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -615.606837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.606837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.771170 (E_RNA) where: Base-Base interactions energy: -457.169 where: short stacking energy: -177.085 Base-Backbone interact. energy: -0.000 local terms energy: -158.601975 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.906 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -620.911895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.911895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.102595 (E_RNA) where: Base-Base interactions energy: -457.349 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.001 local terms energy: -163.752722 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -595.151766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333406 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.544891 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -596.206814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.463855 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -158.949193 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.070 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -599.555299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.877696 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.000 local terms energy: -163.384357 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -585.491943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.509389 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.217 local terms energy: -152.911270 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -559.338493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655490 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.001 local terms energy: -140.241285 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -519.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904132 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.310 local terms energy: -133.293755 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 1.449 (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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -526.603356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.603356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.574099 (E_RNA) where: Base-Base interactions energy: -399.178 where: short stacking energy: -146.212 Base-Backbone interact. energy: 1.281 local terms energy: -129.677215 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -502.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.695109 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -143.832 Base-Backbone interact. energy: 1.133 local terms energy: -117.973204 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -622.133776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.133776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.209723 (E_RNA) where: Base-Base interactions energy: -456.823 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.000 local terms energy: -165.386187 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -604.771146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206331 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.141 local terms energy: -172.122888 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -50.648 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -605.416796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.416796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643423 (E_RNA) where: Base-Base interactions energy: -450.290 where: short stacking energy: -176.707 Base-Backbone interact. energy: -0.001 local terms energy: -155.352551 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.953187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380988 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.001 local terms energy: -161.526617 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -591.443107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092403 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.003 local terms energy: -157.928608 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -581.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505179 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -169.543 Base-Backbone interact. energy: 0.272 local terms energy: -153.472142 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.457 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: 191 Temperature: 1.200000 Total energy: -582.644133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967097 (E_RNA) where: Base-Base interactions energy: -427.479 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.001 local terms energy: -155.728825 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -517.617334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.617334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.432949 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -145.714 Base-Backbone interact. energy: 0.138 local terms energy: -136.541396 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -530.901180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006559 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -146.961 Base-Backbone interact. energy: 2.186 local terms energy: -131.503835 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.105 (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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -494.470983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.353225 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.071 local terms energy: -120.433216 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.882 (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: 192 Temperature: 0.900000 Total energy: -621.545384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.545384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.673291 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -175.499 Base-Backbone interact. energy: -0.002 local terms energy: -173.727579 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -612.992753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044456 (E_RNA) where: Base-Base interactions energy: -452.310 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.240 local terms energy: -160.494336 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -603.727114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.727114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.835487 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.002 local terms energy: -158.146012 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -595.328534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554614 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.239 local terms energy: -151.301401 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.226 (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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -589.714742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243683 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.001 local terms energy: -154.270872 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -583.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333212 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.280 local terms energy: -154.626457 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.305 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -586.056731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209985 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.001 local terms energy: -149.045273 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -509.415111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.415111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.858212 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.951 local terms energy: -134.390220 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -506.592822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.592822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.406973 (E_RNA) where: Base-Base interactions energy: -381.635 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.640 local terms energy: -126.132061 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -515.810067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.810067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.109900 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -146.286 Base-Backbone interact. energy: 0.839 local terms energy: -129.934927 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -613.887129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.169135 (E_RNA) where: Base-Base interactions energy: -452.406 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.006 local terms energy: -161.757915 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -609.665556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832184 (E_RNA) where: Base-Base interactions energy: -447.260 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.000 local terms energy: -162.572097 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.196 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: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -604.088244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124650 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.002 local terms energy: -152.305196 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -605.288282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864834 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -167.779133 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.636 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -585.148864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637014 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.001 local terms energy: -154.167807 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -588.240596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562921 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.000 local terms energy: -152.918826 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -577.230911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803243 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.006 local terms energy: -150.344944 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -526.737137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.737137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016525 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -148.901 Base-Backbone interact. energy: 0.089 local terms energy: -128.278227 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -502.524315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.524315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.787464 (E_RNA) where: Base-Base interactions energy: -384.108 where: short stacking energy: -144.440 Base-Backbone interact. energy: 0.863 local terms energy: -120.542915 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 1.263 (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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -495.538241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.230012 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.403 local terms energy: -131.191624 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.908688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.082812 (E_RNA) where: Base-Base interactions energy: -445.329 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.578 local terms energy: -165.175621 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.092 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: 194 Temperature: 0.950000 Total energy: -602.808507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927865 (E_RNA) where: Base-Base interactions energy: -443.761 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.580 local terms energy: -159.123970 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -614.776823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053590 (E_RNA) where: Base-Base interactions energy: -447.689 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.363766 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.956952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270240 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.000 local terms energy: -164.509110 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -583.231763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498180 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.000 local terms energy: -149.085753 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -586.523496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829934 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.576 local terms energy: -149.845320 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -583.919072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375404 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.002 local terms energy: -156.016194 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -509.763622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837080 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -148.832 Base-Backbone interact. energy: 0.167 local terms energy: -122.899386 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.502 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -493.140413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.140413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.278154 (E_RNA) where: Base-Base interactions energy: -369.531 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.280 local terms energy: -126.467308 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -479.552681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.552681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.934855 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -129.562 Base-Backbone interact. energy: 1.567 local terms energy: -119.771535 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -614.194474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.194474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.313700 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -170.239708 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -47.252 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: 195 Temperature: 0.950000 Total energy: -607.448675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.448675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.366989 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.001 local terms energy: -165.618407 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -604.648517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203850 (E_RNA) where: Base-Base interactions energy: -445.605 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.042 local terms energy: -159.556766 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.396 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -605.812763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858961 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -162.974201 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -588.137929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588627 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.001 local terms energy: -154.580485 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.725053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887569 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.001 local terms energy: -157.438844 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -573.932605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236635 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.000 local terms energy: -145.217860 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -46.439 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: 195 Temperature: 1.250000 Total energy: -503.665324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.665324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.745936 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -143.115 Base-Backbone interact. energy: 1.639 local terms energy: -124.939101 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 2.081 (S_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: 195 Temperature: 1.300000 Total energy: -506.291345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.012209 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -147.965 Base-Backbone interact. energy: 2.412 local terms energy: -122.426894 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.592 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -490.814192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.814192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157188 (E_RNA) where: Base-Base interactions energy: -365.687 where: short stacking energy: -130.804 Base-Backbone interact. energy: 3.873 local terms energy: -130.344006 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -612.625177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.625177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.764370 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.005 local terms energy: -168.531861 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.806 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -602.781884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.781884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029328 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.001 local terms energy: -161.394821 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.447 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: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -600.636310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034895 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.430896 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -592.165993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396897 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.212 local terms energy: -161.025793 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -51.328 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -583.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451551 (E_RNA) where: Base-Base interactions energy: -439.603 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.043 local terms energy: -143.805835 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -579.334206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526092 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.000 local terms energy: -157.124232 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -574.815148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.815148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236327 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.026 local terms energy: -146.528860 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -520.155246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.155246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.765082 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -146.539 Base-Backbone interact. energy: 1.467 local terms energy: -140.577606 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -503.142921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.142921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.921658 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.101 local terms energy: -126.353559 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -503.101981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.101981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248265 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.850 local terms energy: -131.027438 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.121 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: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -620.268365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.268365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.358224 (E_RNA) where: Base-Base interactions energy: -459.977 where: short stacking energy: -176.795 Base-Backbone interact. energy: -0.001 local terms energy: -160.379770 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -610.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375082 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.158 local terms energy: -174.831846 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.425 (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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -607.921922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.921922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.241379 (E_RNA) where: Base-Base interactions energy: -448.690 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.123 local terms energy: -159.754283 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.380401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635968 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.730 local terms energy: -154.758610 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -592.739905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052717 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.001 local terms energy: -160.063159 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -597.112012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493206 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.020 local terms energy: -164.245141 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -579.685271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.685271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831039 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.044 local terms energy: -153.431267 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.678 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -516.024180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.024180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510126 (E_RNA) where: Base-Base interactions energy: -390.574 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.684 local terms energy: -125.252550 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -40.089 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -506.739762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.739762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.633492 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -138.181 Base-Backbone interact. energy: -0.750 local terms energy: -141.514545 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -36.548 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -490.684306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.501454 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -135.201 Base-Backbone interact. energy: 0.694 local terms energy: -128.782012 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -39.941 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: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -608.651023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698201 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.294 local terms energy: -159.040781 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.846658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039988 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.000 local terms energy: -158.246465 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.079081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495130 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.003 local terms energy: -161.587117 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -589.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203906 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.103650 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.509 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -597.855901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.855901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.109835 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.319100 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -47.336 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: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -583.313766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.313766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416248 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.292 local terms energy: -156.105117 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -545.137260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.137260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205047 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -154.592 Base-Backbone interact. energy: 3.247 local terms energy: -132.972203 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -41.537 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: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -554.423896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904558 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.042 local terms energy: -141.643173 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -46.094 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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -510.896387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.896387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.368558 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -147.334 Base-Backbone interact. energy: 0.319 local terms energy: -121.691219 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -499.233385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.233385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531314 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.063 local terms energy: -128.672605 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -610.032306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334914 (E_RNA) where: Base-Base interactions energy: -447.792 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.041 local terms energy: -162.502003 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.580 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -614.987143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.987143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.245124 (E_RNA) where: Base-Base interactions energy: -449.970 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.274466 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.212 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742223 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.001 local terms energy: -163.657759 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.447886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870727 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -151.569719 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -589.139706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584961 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.001 local terms energy: -161.831097 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -575.728952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.185006 (E_RNA) where: Base-Base interactions energy: -419.467 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.235 local terms energy: -156.483076 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.093 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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -532.755368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.755368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043551 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -149.893 Base-Backbone interact. energy: 1.840 local terms energy: -131.969259 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -38.387 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -565.075759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.075759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403205 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.003 local terms energy: -149.892535 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -48.117 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -493.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.260702 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -144.105 Base-Backbone interact. energy: 1.677 local terms energy: -129.280550 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -488.710726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.710726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.215385 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -136.217 Base-Backbone interact. energy: 0.244 local terms energy: -114.397072 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -616.214763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.214763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.629540 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.000 local terms energy: -169.391735 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -52.370 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -600.148853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.225429 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.003 local terms energy: -160.905150 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -599.334467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526991 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -153.188419 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -601.190559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354315 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.006 local terms energy: -149.227896 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -591.148335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330526 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.016 local terms energy: -156.289013 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.182 (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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.494628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856186 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.002 local terms energy: -157.347231 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.277 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -562.972848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455519 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.210 local terms energy: -139.968433 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -531.623221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189079 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -145.739 Base-Backbone interact. energy: 1.496 local terms energy: -132.229111 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -40.007 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -492.237619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.794986 (E_RNA) where: Base-Base interactions energy: -370.450 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.004 local terms energy: -123.551374 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -494.873363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.791568 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -140.048 Base-Backbone interact. energy: 2.184 local terms energy: -118.797858 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.749067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.749067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.061632 (E_RNA) where: Base-Base interactions energy: -457.288 where: short stacking energy: -179.025 Base-Backbone interact. energy: -0.041 local terms energy: -156.732787 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -606.381939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.381939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662546 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.000 local terms energy: -162.190092 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -600.210077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.210077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465298 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.001 local terms energy: -161.736872 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.664 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -604.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858097 (E_RNA) where: Base-Base interactions energy: -444.395 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.003 local terms energy: -160.460745 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -52.841 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.611384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.761021 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -162.828 Base-Backbone interact. energy: 0.144 local terms energy: -157.813356 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -596.180301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.567991 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.214 local terms energy: -157.415715 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -572.211069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948776 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.007 local terms energy: -157.740224 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -522.692387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.692387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.537669 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -151.952 Base-Backbone interact. energy: 0.993 local terms energy: -122.588562 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -36.016 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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -501.446763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.446763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133339 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -137.330 Base-Backbone interact. energy: 1.081 local terms energy: -137.340545 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -498.401077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.401077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.708483 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -136.012 Base-Backbone interact. energy: -0.586 local terms energy: -129.211630 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -610.995485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.526767 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.244 local terms energy: -165.047271 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.755 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -613.520344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.820681 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -170.036476 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -608.980924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309988 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.002 local terms energy: -167.405409 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -582.770828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087599 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.001 local terms energy: -148.869521 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.580 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.051630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225672 (E_RNA) where: Base-Base interactions energy: -421.874 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -166.519801 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -579.896154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525544 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.066 local terms energy: -159.520143 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -573.785241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302726 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -164.199 Base-Backbone interact. energy: 1.272 local terms energy: -148.964571 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -540.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.076334 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -150.108 Base-Backbone interact. energy: 4.609 local terms energy: -129.297420 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -41.152 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -505.101774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.101774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.160282 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -141.459 Base-Backbone interact. energy: -2.236 local terms energy: -123.699795 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -484.446338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.446338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.310195 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.013 local terms energy: -125.764558 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -619.796332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.796332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.050039 (E_RNA) where: Base-Base interactions energy: -450.792 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.001 local terms energy: -169.256681 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.344 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: 203 Temperature: 0.950000 Total energy: -610.492317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.492317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.676126 (E_RNA) where: Base-Base interactions energy: -448.908 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.005 local terms energy: -161.983029 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -607.834705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.062955 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.034 local terms energy: -168.093734 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.302 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -603.888505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.888505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348148 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.017 local terms energy: -166.044300 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -576.983142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259750 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.413 local terms energy: -143.550920 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -588.480690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809650 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.412 local terms energy: -161.816666 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -589.989580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177902 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.002 local terms energy: -155.018095 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -539.258550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547263 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -146.580 Base-Backbone interact. energy: 1.174 local terms energy: -142.370407 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -533.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679162 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.552 local terms energy: -138.430769 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -471.616566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.616566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.118135 (E_RNA) where: Base-Base interactions energy: -356.570 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.198 local terms energy: -117.350163 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -611.503009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.503009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.873496 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.001 local terms energy: -163.123380 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.143 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -609.005281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224001 (E_RNA) where: Base-Base interactions energy: -449.484 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.280 local terms energy: -159.460248 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -47.263 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -598.221680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721835 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -168.460 Base-Backbone interact. energy: 1.427 local terms energy: -164.632941 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -602.170082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324343 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.004 local terms energy: -161.944197 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.967 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.138134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.294873 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.000 local terms energy: -144.488850 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -584.115280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.510031 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.002 local terms energy: -149.913325 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -566.593811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072554 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.011 local terms energy: -143.443455 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -525.542562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.542562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.614786 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -145.483 Base-Backbone interact. energy: 0.820 local terms energy: -126.336665 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -40.138 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -509.486955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.851298 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -142.914 Base-Backbone interact. energy: 2.499 local terms energy: -125.832226 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -479.447863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.447863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.527510 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.067 local terms energy: -117.898165 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 5.080 (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: 205 Temperature: 0.900000 Total energy: -613.002174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.301648 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.001 local terms energy: -166.474082 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.553 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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -611.351254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.657024 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.588 local terms energy: -170.216578 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -597.423427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.423427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902664 (E_RNA) where: Base-Base interactions energy: -442.856 where: short stacking energy: -169.402 Base-Backbone interact. energy: 0.278 local terms energy: -155.597478 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -592.460928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630558 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.004 local terms energy: -148.492434 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.655208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854114 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.239 local terms energy: -153.879367 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -49.512 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -580.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548769 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -147.503005 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -564.593334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.178937 (E_RNA) where: Base-Base interactions energy: -419.249 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.004 local terms energy: -145.925410 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -45.100 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -520.270114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190133 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -147.163 Base-Backbone interact. energy: 0.146 local terms energy: -135.900423 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -531.734320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.827770 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -149.306 Base-Backbone interact. energy: 1.220 local terms energy: -127.698912 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -480.394929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.394929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708398 (E_RNA) where: Base-Base interactions energy: -362.428 where: short stacking energy: -137.044 Base-Backbone interact. energy: 0.571 local terms energy: -122.851112 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -610.080112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167938 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -175.556 Base-Backbone interact. energy: -0.242 local terms energy: -162.311947 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -613.337610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.337610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.661566 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -175.359 Base-Backbone interact. energy: -0.007 local terms energy: -167.385821 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -595.418189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710142 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.049 local terms energy: -160.880077 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -586.877881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.877881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286128 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.001 local terms energy: -150.592139 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -595.694832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.694832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985181 (E_RNA) where: Base-Base interactions energy: -440.621 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.001 local terms energy: -155.412340 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -591.459373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706561 (E_RNA) where: Base-Base interactions energy: -442.929 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.001 local terms energy: -148.981051 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -574.461439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600161 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.002 local terms energy: -144.007698 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -512.077963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.077963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.544710 (E_RNA) where: Base-Base interactions energy: -380.768 where: short stacking energy: -151.877 Base-Backbone interact. energy: 0.329 local terms energy: -136.105523 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -529.962350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.962350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.279984 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -148.446 Base-Backbone interact. energy: 5.022 local terms energy: -125.443834 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -42.801 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -457.167364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.167364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.693556 (E_RNA) where: Base-Base interactions energy: -329.656 where: short stacking energy: -121.055 Base-Backbone interact. energy: -0.310 local terms energy: -134.727324 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -616.274302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.274302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.800451 (E_RNA) where: Base-Base interactions energy: -449.477 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.001 local terms energy: -167.322068 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -48.769 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -603.769601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.769601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635920 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -160.479436 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -604.991094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.355185 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.158 local terms energy: -161.192246 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.289 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -592.217011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711729 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.156 local terms energy: -162.478701 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -578.445837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707401 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -160.219 Base-Backbone interact. energy: 0.213 local terms energy: -145.198509 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -583.230263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499689 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.165 local terms energy: -161.293168 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -568.574938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.574938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110840 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.044 local terms energy: -135.132644 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -48.480 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -531.281827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635962 (E_RNA) where: Base-Base interactions energy: -391.745 where: short stacking energy: -148.890 Base-Backbone interact. energy: 0.072 local terms energy: -140.962300 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -534.634439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.634439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111126 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -145.270 Base-Backbone interact. energy: 0.544 local terms energy: -145.158393 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -40.444 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -426.379375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.379375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.049268 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -113.507 Base-Backbone interact. energy: 0.055 local terms energy: -114.973351 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -616.643174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.643174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.974901 (E_RNA) where: Base-Base interactions energy: -453.529 where: short stacking energy: -176.828 Base-Backbone interact. energy: -0.575 local terms energy: -163.102659 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -610.444836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.444836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681167 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.001 local terms energy: -163.098982 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -602.015430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305283 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.001 local terms energy: -164.653972 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -596.560186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.460534 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.003 local terms energy: -158.189593 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -589.183815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890058 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.131 local terms energy: -157.022388 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -575.378657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.378657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681191 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.076 local terms energy: -153.453426 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -50.047 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -582.476922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.476922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947206 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.003 local terms energy: -147.117502 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -46.908 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -526.539834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914328 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -139.502 Base-Backbone interact. energy: 3.405 local terms energy: -141.555532 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -40.406 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -525.811347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.753608 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.805 local terms energy: -126.887718 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -40.701 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -474.975797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850357 (E_RNA) where: Base-Base interactions energy: -351.287 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.120 local terms energy: -129.443147 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 5.875 (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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -611.104946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.104946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.523810 (E_RNA) where: Base-Base interactions energy: -445.867 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.000 local terms energy: -165.657004 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -611.055400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480957 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.290 local terms energy: -169.449419 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -597.168515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.168515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518308 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.004 local terms energy: -163.256392 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -50.869 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: 209 Temperature: 1.050000 Total energy: -599.221590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.221590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998729 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.122 local terms energy: -160.562774 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -588.796717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.796717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952032 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.128 local terms energy: -152.898672 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -579.898437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.898437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989809 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.002 local terms energy: -144.397316 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -571.202566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.202566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677739 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.043 local terms energy: -149.481933 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -528.414467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.414467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042804 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.115 local terms energy: -142.116420 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -505.598931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.827585 (E_RNA) where: Base-Base interactions energy: -379.672 where: short stacking energy: -142.688 Base-Backbone interact. energy: 1.118 local terms energy: -128.273088 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.229 (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: 209 Temperature: 1.350000 Total energy: -531.788444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647913 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.014 local terms energy: -135.607484 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -45.867 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -617.679308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.679308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.811672 (E_RNA) where: Base-Base interactions energy: -454.019 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.001 local terms energy: -163.791744 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.598 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -610.375281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.375281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644107 (E_RNA) where: Base-Base interactions energy: -448.305 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.123 local terms energy: -163.074503 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -604.092938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.092938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237008 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.412 local terms energy: -169.222702 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.330 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -599.505069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.505069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.680928 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.001 local terms energy: -160.800805 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -591.443521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646025 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.001 local terms energy: -148.993956 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -570.024665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424502 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.003 local terms energy: -143.094778 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -539.057707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.057707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.713909 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -146.652 Base-Backbone interact. energy: -1.427 local terms energy: -145.551931 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -576.164819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.164819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456451 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.003 local terms energy: -145.197525 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.899 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -571.446302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868110 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.318 local terms energy: -152.581157 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -510.540218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.540218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.259969 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.835 local terms energy: -129.138610 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -613.469475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.469475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635425 (E_RNA) where: Base-Base interactions energy: -456.579 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.001 local terms energy: -157.055148 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -607.779332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914927 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.012 local terms energy: -166.825348 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -603.395127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594000 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.047 local terms energy: -161.310551 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -593.271562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.271562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993571 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -159.513953 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.722 (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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -588.147171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337844 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.001 local terms energy: -152.629903 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -524.678247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.678247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983223 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.370 local terms energy: -137.083357 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.497 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -568.714820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146886 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.156 local terms energy: -151.691038 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.639 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -577.300419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792235 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.574 local terms energy: -154.212800 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -553.195802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729735 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.281 local terms energy: -127.724177 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -47.463 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: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -516.776904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.776904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344140 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -136.887 Base-Backbone interact. energy: 1.528 local terms energy: -132.151829 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -38.407 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -615.058537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.058537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.159383 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.000 local terms energy: -168.420696 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -603.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519520 (E_RNA) where: Base-Base interactions energy: -439.279 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.002 local terms energy: -164.977672 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -603.968130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164738 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.651 local terms energy: -165.709243 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -597.677245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026724 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.075 local terms energy: -163.337105 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -593.841354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.841354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017880 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.281 local terms energy: -164.076458 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -533.669980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.890957 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.646 local terms energy: -123.016921 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.239 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -579.235577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957028 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.000 local terms energy: -154.802877 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -571.643423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.643423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021753 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -146.251019 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.767 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -548.899735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019961 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.049 local terms energy: -130.045585 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -522.110100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213157 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -145.121 Base-Backbone interact. energy: 3.529 local terms energy: -127.289576 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -616.494588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.494588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.710145 (E_RNA) where: Base-Base interactions energy: -454.925 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.001 local terms energy: -161.784179 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -51.079 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.640089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684045 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.576 local terms energy: -158.556950 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -606.689811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.689811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721574 (E_RNA) where: Base-Base interactions energy: -447.030 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.006 local terms energy: -159.686106 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.532 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: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -590.588036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125572 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.005 local terms energy: -154.278406 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -601.361866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483439 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.212 local terms energy: -169.491611 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -584.373667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875632 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.156 local terms energy: -154.272940 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -520.289190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.289190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.499098 (E_RNA) where: Base-Base interactions energy: -388.179 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.338 local terms energy: -131.981741 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -564.836545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076734 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.304 local terms energy: -142.666195 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -550.679679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958369 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.002 local terms energy: -127.311810 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -511.087894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.087894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307309 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -145.871 Base-Backbone interact. energy: 3.264 local terms energy: -123.516931 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -38.545 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -618.432143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.432143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.586543 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.001 local terms energy: -170.936643 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.288149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580232 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.413 local terms energy: -161.447017 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -605.494046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596857 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.006 local terms energy: -167.112141 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -602.067849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.067849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096170 (E_RNA) where: Base-Base interactions energy: -446.984 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.001 local terms energy: -155.111727 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.422 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: 214 Temperature: 1.100000 Total energy: -574.076858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442858 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.002 local terms energy: -147.702379 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -581.947968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065230 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.124 local terms energy: -143.587586 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -49.427 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -568.266699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730407 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.976 local terms energy: -146.524623 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.385 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -526.212187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.212187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.390332 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.494 local terms energy: -134.810601 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -38.997 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: 214 Temperature: 1.300000 Total energy: -518.445167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877964 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -139.794 Base-Backbone interact. energy: -1.111 local terms energy: -130.095425 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -538.542455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911610 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.458 local terms energy: -138.950374 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -612.970082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.970082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.262910 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.001 local terms energy: -165.593292 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -611.079624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.079624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.228431 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.156 local terms energy: -163.627138 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -606.529284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597590 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.332 local terms energy: -165.446657 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -597.508102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.799116 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.005 local terms energy: -158.161656 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -601.417817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288173 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.046 local terms energy: -163.031590 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -53.532 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -578.134993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270682 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -153.231521 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.746 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -576.992661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309716 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.001 local terms energy: -150.367053 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -531.656550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.448726 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -147.830 Base-Backbone interact. energy: 1.011 local terms energy: -135.216148 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -37.499 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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -524.374314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.374314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.362486 (E_RNA) where: Base-Base interactions energy: -395.747 where: short stacking energy: -146.708 Base-Backbone interact. energy: 0.427 local terms energy: -130.042635 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -539.583991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.583991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.862255 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.423 local terms energy: -141.664939 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -609.880757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.880757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.299167 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.002 local terms energy: -165.600674 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -609.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281115 (E_RNA) where: Base-Base interactions energy: -453.002 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.042 local terms energy: -156.939966 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.172193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.172193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721189 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.239 local terms energy: -153.941901 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -601.986580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588370 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.001 local terms energy: -161.914107 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -591.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012204 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.003 local terms energy: -150.122752 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -585.189546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521137 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.415 local terms energy: -143.027381 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.096 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -524.203262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.203262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.560739 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -149.083 Base-Backbone interact. energy: 2.954 local terms energy: -128.169068 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -571.431620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.431620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042935 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.057 local terms energy: -150.722692 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -545.450911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.925036 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.004 local terms energy: -135.606333 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.236 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -521.787166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.787166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265462 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -145.457 Base-Backbone interact. energy: 0.865 local terms energy: -127.207155 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.109 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -612.204719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.204719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336158 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.001 local terms energy: -163.610542 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -602.383628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552372 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.001 local terms energy: -168.893010 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -603.995572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073997 (E_RNA) where: Base-Base interactions energy: -450.236 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.000 local terms energy: -153.837618 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -601.177601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.390906 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.001 local terms energy: -153.608677 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.469 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -585.574707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723133 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.001 local terms energy: -141.810851 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -585.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968366 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.005 local terms energy: -148.747022 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.777 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -532.308040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.308040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.611226 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.543 local terms energy: -125.024554 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -36.229 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -563.347612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972988 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.001 local terms energy: -140.532459 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -565.709934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188560 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.284 local terms energy: -146.605670 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -501.040011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.040011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230735 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.453 local terms energy: -124.129067 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.160019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.160019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362251 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -176.446 Base-Backbone interact. energy: -0.652 local terms energy: -158.842112 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -599.036364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454673 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.291 local terms energy: -163.935345 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.267 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -600.920423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072867 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.002 local terms energy: -156.679275 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.828 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -598.581884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.581884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943849 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.002 local terms energy: -165.190072 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -599.902036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.129924 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.003 local terms energy: -149.051334 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -583.122659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566526 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.014 local terms energy: -157.766684 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -576.548524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002023 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.356 local terms energy: -157.497155 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.707 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -524.698260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.371464 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.525 local terms energy: -114.698156 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -525.742452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.742452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.707447 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.148 local terms energy: -131.821031 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -530.497092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.497092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.681987 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.123 local terms energy: -128.398493 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -47.121 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -606.277057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.277057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.082796 (E_RNA) where: Base-Base interactions energy: -450.616 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.000 local terms energy: -156.466751 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.531 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -611.331668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.331668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.561202 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.000 local terms energy: -165.417361 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.049 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -602.154784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546677 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.128 local terms energy: -165.155189 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -603.898209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.249667 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.575 local terms energy: -162.288933 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -592.716415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156438 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.002 local terms energy: -157.187757 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -565.815194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305268 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.004 local terms energy: -137.446058 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -568.754433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110758 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.003 local terms energy: -151.119608 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -528.495946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003194 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.882 local terms energy: -128.723045 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -38.572 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -523.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.177583 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -143.583 Base-Backbone interact. energy: 0.785 local terms energy: -130.192051 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -548.155813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.155813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.477124 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.005 local terms energy: -135.478070 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.498880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802248 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.004 local terms energy: -166.713852 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.328 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -609.338109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.696451 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.001 local terms energy: -161.767833 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -603.650660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754127 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.023 local terms energy: -160.660248 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -596.616354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828745 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.006 local terms energy: -156.758092 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -584.066037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.609522 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.000 local terms energy: -151.771264 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -570.235954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.235954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711029 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.157 local terms energy: -152.126401 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -533.355546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.355546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557189 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -149.596 Base-Backbone interact. energy: 0.916 local terms energy: -125.674871 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -565.260025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844777 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.013 local terms energy: -144.908424 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -557.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324904 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.437 local terms energy: -152.568989 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -529.593526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.593526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882001 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -147.201 Base-Backbone interact. energy: 3.470 local terms energy: -143.896450 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -37.267 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -615.714685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.714685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.897013 (E_RNA) where: Base-Base interactions energy: -453.262 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.000 local terms energy: -162.635001 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -48.695 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -614.646008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.736353 (E_RNA) where: Base-Base interactions energy: -451.135 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.050 local terms energy: -163.552048 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -599.873609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.873609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005736 (E_RNA) where: Base-Base interactions energy: -446.565 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.002 local terms energy: -154.073986 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -608.506272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115919 (E_RNA) where: Base-Base interactions energy: -448.287 where: short stacking energy: -178.678 Base-Backbone interact. energy: -0.173 local terms energy: -160.655979 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -600.793078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301113 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.002 local terms energy: -159.687892 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.797 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -575.472619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924934 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.582 local terms energy: -145.039715 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -47.495 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -519.282982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065276 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.160 local terms energy: -137.411372 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -570.653502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960692 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.002 local terms energy: -140.848151 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -553.466105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730565 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.037 local terms energy: -136.610382 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -50.618 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -503.634920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398679 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.097 local terms energy: -116.256527 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -608.003511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.572439 (E_RNA) where: Base-Base interactions energy: -445.957 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.173 local terms energy: -162.442201 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -50.453 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -611.927057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.927057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.067667 (E_RNA) where: Base-Base interactions energy: -447.480 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.140 local terms energy: -164.447658 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -51.167 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -603.313112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.313112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525203 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.001 local terms energy: -158.547246 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -592.341438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.703837 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.464 local terms energy: -165.302954 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -582.888069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243768 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.001 local terms energy: -147.217446 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.356 (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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.719053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243449 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.487 local terms energy: -140.690712 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -574.574768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974652 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.042 local terms energy: -146.485767 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -536.898693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.898693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271584 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.529 local terms energy: -143.509250 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -529.205014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864207 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -140.811 Base-Backbone interact. energy: -2.279 local terms energy: -131.827716 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -555.896980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195607 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.019 local terms energy: -150.196575 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.304 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -618.068114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.068114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130099 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.156 local terms energy: -169.147334 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -613.811177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.811177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121659 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.000 local terms energy: -168.698245 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.699387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015492 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.333 local terms energy: -156.867366 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -589.535661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879435 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.653 local terms energy: -152.275498 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -589.381163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794480 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.239 local terms energy: -153.610805 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -583.423771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754797 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.001 local terms energy: -148.211004 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -568.681080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938216 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.018 local terms energy: -142.268926 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -531.463005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.463005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497979 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.950 local terms energy: -135.839004 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -508.061700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.061700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.171817 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.975 local terms energy: -131.147013 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -554.963058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.963058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167886 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -160.201 Base-Backbone interact. energy: 0.235 local terms energy: -143.051768 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -47.981 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -617.973070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.973070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.076120 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.001 local terms energy: -167.621925 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -616.091045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.091045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.447410 (E_RNA) where: Base-Base interactions energy: -448.826 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.001 local terms energy: -167.723478 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -609.666953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792802 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.002 local terms energy: -167.476592 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.916859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978337 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.001 local terms energy: -158.137749 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -588.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870381 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.011 local terms energy: -151.430553 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -578.709445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961606 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.002 local terms energy: -148.923130 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -574.116564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330691 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.005 local terms energy: -147.541643 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -530.054365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301098 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -148.942 Base-Backbone interact. energy: 4.144 local terms energy: -141.647028 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -556.659264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.639367 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.191 local terms energy: -144.332349 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -49.104 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: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -506.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.325125 (E_RNA) where: Base-Base interactions energy: -386.804 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.124 local terms energy: -120.396791 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -41.372 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: 225 Temperature: 0.900000 Total energy: -622.652162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.652162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.715158 (E_RNA) where: Base-Base interactions energy: -457.232 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.000 local terms energy: -165.482671 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -48.688 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -614.273908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.273908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.518193 (E_RNA) where: Base-Base interactions energy: -446.666 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.007 local terms energy: -168.195399 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.435664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820487 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.123 local terms energy: -156.167250 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.037 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -600.205463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312715 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.004 local terms energy: -161.015534 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.885 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -581.516006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657956 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.249 local terms energy: -150.899089 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977188 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.127 local terms energy: -139.828401 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -582.445297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.445297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939008 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.289 local terms energy: -157.722099 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -569.689138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202961 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.371 local terms energy: -153.447158 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.451 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -520.201345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750441 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -151.469 Base-Backbone interact. energy: 1.364 local terms energy: -128.630372 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -8.275 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -42.645 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -483.627796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.627796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.501020 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -131.917 Base-Backbone interact. energy: -0.759 local terms energy: -124.120788 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -39.527 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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -610.732741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.732741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107399 (E_RNA) where: Base-Base interactions energy: -449.838 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.003 local terms energy: -161.266160 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.121 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: 226 Temperature: 0.950000 Total energy: -611.500601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.732812 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.123 local terms energy: -170.387810 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -595.468851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859187 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.336838 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.977 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -598.267830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519619 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.213 local terms energy: -161.304028 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -582.518975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.960173 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.007 local terms energy: -152.005940 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.627 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -576.458822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937172 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.001 local terms energy: -153.764826 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -569.938585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057563 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.010 local terms energy: -140.892984 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -51.631 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -582.924143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458286 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.218 local terms energy: -150.283268 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -510.023864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.023864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.655751 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.911 local terms energy: -137.934270 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.924 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: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -519.941177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.941177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608803 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -142.153 Base-Backbone interact. energy: 0.176 local terms energy: -131.397987 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -41.915 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -617.679101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.679101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.785527 (E_RNA) where: Base-Base interactions energy: -449.370 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.604 local terms energy: -167.811032 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.673963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830351 (E_RNA) where: Base-Base interactions energy: -444.914 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.000 local terms energy: -157.915885 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -614.678393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.678393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.312588 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.001 local terms energy: -171.568667 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -590.572256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006814 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.099511 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.885 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -591.991574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190539 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.006 local terms energy: -154.630326 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -582.561499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.561499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115860 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.002 local terms energy: -160.585095 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.997 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -566.256543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508028 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.011 local terms energy: -147.214719 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -568.638776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460629 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.006 local terms energy: -142.869579 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -500.365347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.365347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525828 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.193 local terms energy: -118.397891 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -525.370231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.361448 (E_RNA) where: Base-Base interactions energy: -390.609 where: short stacking energy: -145.336 Base-Backbone interact. energy: 3.575 local terms energy: -139.327427 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -621.757936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.757936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.115302 (E_RNA) where: Base-Base interactions energy: -455.517 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.002 local terms energy: -166.596257 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -606.718431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.718431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.896233 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.006 local terms energy: -164.709879 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -611.423600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.695729 (E_RNA) where: Base-Base interactions energy: -445.134 where: short stacking energy: -175.915 Base-Backbone interact. energy: -0.041 local terms energy: -166.520590 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -593.910177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.046201 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.368 local terms energy: -151.384947 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.691 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -592.500834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.500834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796228 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.004 local terms energy: -155.799928 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.448 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -588.945106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.229744 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -152.760934 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -561.706885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.037787 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.111 local terms energy: -140.707942 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.455 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -565.591504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.676073 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -166.712 Base-Backbone interact. energy: 2.528 local terms energy: -141.197035 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -500.803677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832187 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.051 local terms energy: -120.148935 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -494.874200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.251186 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -140.130 Base-Backbone interact. energy: -1.759 local terms energy: -111.489866 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.529646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.529646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.903415 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.001 local terms energy: -168.558082 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -49.472 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -610.876932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108282 (E_RNA) where: Base-Base interactions energy: -454.984 where: short stacking energy: -179.468 Base-Backbone interact. energy: -0.001 local terms energy: -156.122612 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -615.013094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.013094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.205889 (E_RNA) where: Base-Base interactions energy: -448.546 where: short stacking energy: -177.955 Base-Backbone interact. energy: -0.001 local terms energy: -166.659658 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -593.594007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.594007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910322 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.290 local terms energy: -154.124891 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -573.488499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759071 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.003 local terms energy: -149.551964 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.331 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -580.665625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423383 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.437 local terms energy: -154.929760 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -574.653217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841077 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.001 local terms energy: -143.390325 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -565.687009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.890312 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -158.348 Base-Backbone interact. energy: 1.064 local terms energy: -146.891295 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -496.430692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.103018 (E_RNA) where: Base-Base interactions energy: -373.809 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.018 local terms energy: -128.276568 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 5.672 (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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -468.982046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.982046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.688469 (E_RNA) where: Base-Base interactions energy: -344.981 where: short stacking energy: -135.762 Base-Backbone interact. energy: 0.590 local terms energy: -128.297525 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -614.952758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211528 (E_RNA) where: Base-Base interactions energy: -451.423 where: short stacking energy: -175.832 Base-Backbone interact. energy: -0.001 local terms energy: -163.787546 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -607.900607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.900607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095543 (E_RNA) where: Base-Base interactions energy: -447.734 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.001 local terms energy: -160.359736 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -610.073777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.073777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314661 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.003 local terms energy: -162.455126 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.977486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.977486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026947 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.046 local terms energy: -142.865778 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.287 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -576.315038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931942 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -147.414889 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.508 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -581.281147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.281147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814870 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.125 local terms energy: -145.601081 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -572.559985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.559985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921467 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.006 local terms energy: -145.363563 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -553.014806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701124 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.593 local terms energy: -144.025673 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -511.064642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568159 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.828 local terms energy: -126.286610 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -470.235839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.235839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.349780 (E_RNA) where: Base-Base interactions energy: -369.310 where: short stacking energy: -131.373 Base-Backbone interact. energy: 0.802 local terms energy: -103.841779 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -608.852341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.852341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.153314 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.000 local terms energy: -162.865864 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.529 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -616.678103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.678103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.731683 (E_RNA) where: Base-Base interactions energy: -451.723 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.240 local terms energy: -164.768331 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -608.507169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.718491 (E_RNA) where: Base-Base interactions energy: -447.236 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.482171 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -597.040742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557247 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.002 local terms energy: -156.415002 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -580.673553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993898 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.008 local terms energy: -153.493113 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -576.965352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455403 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.137 local terms energy: -149.244299 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -565.406970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.406970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032337 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.004 local terms energy: -136.840067 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -47.095 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: 231 Temperature: 1.250000 Total energy: -526.163010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.163010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.457987 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -144.644 Base-Backbone interact. energy: 0.173 local terms energy: -137.742162 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.156 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -560.047229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421790 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.290 local terms energy: -142.314157 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -455.619715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.619715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661705 (E_RNA) where: Base-Base interactions energy: -342.084 where: short stacking energy: -126.391 Base-Backbone interact. energy: 1.779 local terms energy: -116.357043 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -37.604 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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -616.105097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.193692 (E_RNA) where: Base-Base interactions energy: -454.165 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.008 local terms energy: -162.021194 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -613.089052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.089052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.360744 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.014 local terms energy: -165.520102 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.844 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -598.788947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.968616 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.015 local terms energy: -155.056785 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -601.960734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545174 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.003 local terms energy: -167.524215 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -51.187 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -589.925702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384859 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.288 local terms energy: -152.241804 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -578.600211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195279 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.002 local terms energy: -145.148980 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -560.952808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136186 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.001 local terms energy: -146.759877 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -525.453324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.453324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.609124 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -139.003 Base-Backbone interact. energy: 0.945 local terms energy: -137.505811 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -39.346 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -557.896345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172052 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.042 local terms energy: -140.218133 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -468.384665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.384665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.755177 (E_RNA) where: Base-Base interactions energy: -381.419 where: short stacking energy: -136.289 Base-Backbone interact. energy: 1.255 local terms energy: -91.590551 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 3.371 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.381710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575276 (E_RNA) where: Base-Base interactions energy: -454.883 where: short stacking energy: -176.365 Base-Backbone interact. energy: -0.000 local terms energy: -156.692269 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.409 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -608.839480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.839480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.940436 (E_RNA) where: Base-Base interactions energy: -450.069 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.002 local terms energy: -158.870102 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -613.123884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.123884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.614103 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.123 local terms energy: -171.444519 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -52.340 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -583.122904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351315 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.007 local terms energy: -150.132912 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -596.119800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302977 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.001 local terms energy: -155.552160 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -577.762505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.762505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047084 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.238 local terms energy: -152.055770 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -565.558016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720015 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.044 local terms energy: -147.632673 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -562.870470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108364 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.281 local terms energy: -135.932621 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -511.520316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.520316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.236298 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -153.763 Base-Backbone interact. energy: 0.444 local terms energy: -122.797278 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -488.125501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.125501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.859633 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -140.347 Base-Backbone interact. energy: 1.234 local terms energy: -121.080703 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -35.686 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -611.112232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.112232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.221726 (E_RNA) where: Base-Base interactions energy: -447.125 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.000 local terms energy: -164.095863 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -604.642244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071232 (E_RNA) where: Base-Base interactions energy: -445.650 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.001 local terms energy: -159.525231 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -610.544753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.544753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888318 (E_RNA) where: Base-Base interactions energy: -447.513 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.289 local terms energy: -163.469810 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -590.057048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.917396 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.002 local terms energy: -161.026710 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -50.085 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -595.105376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413564 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.003 local terms energy: -153.879835 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -589.465415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729663 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.003 local terms energy: -144.042069 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -569.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854853 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.212 local terms energy: -147.213746 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.442 (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: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -550.955478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304558 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -138.956419 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -507.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.275068 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -141.556 Base-Backbone interact. energy: 0.988 local terms energy: -113.945035 where: bonds (distance) C4'-P energy: -7.068 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.934 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: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -500.020275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.020275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.912482 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -144.042 Base-Backbone interact. energy: 1.502 local terms energy: -123.644222 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 5.892 (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: 235 Temperature: 0.900000 Total energy: -619.819145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.819145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.124022 (E_RNA) where: Base-Base interactions energy: -458.431 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.006 local terms energy: -161.687213 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.456 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -608.979586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.979586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.234991 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.007 local terms energy: -163.237333 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -608.748698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.887153 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.041 local terms energy: -167.057461 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -593.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886227 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.004 local terms energy: -159.593744 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -591.923090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110548 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.652 local terms energy: -161.262222 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -585.551199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.551199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782715 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.001 local terms energy: -155.440882 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -572.967928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.142796 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.001 local terms energy: -156.829162 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.387 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -561.692714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.692714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161955 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.635 local terms energy: -145.497265 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -515.748621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515050 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -143.901 Base-Backbone interact. energy: 3.721 local terms energy: -131.866292 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -509.936323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.936323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.827887 (E_RNA) where: Base-Base interactions energy: -369.233 where: short stacking energy: -144.687 Base-Backbone interact. energy: 2.327 local terms energy: -145.921514 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -40.924 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -616.227777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.227777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.386042 (E_RNA) where: Base-Base interactions energy: -453.767 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.002 local terms energy: -162.616562 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -46.457 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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -613.532204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.532204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.651532 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.574 local terms energy: -169.384581 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -601.550918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.550918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009589 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.054341 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -589.355396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.642651 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.001 local terms energy: -152.958247 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -590.143681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303481 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.412 local terms energy: -150.511501 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -574.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.076850 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.023 local terms energy: -140.798523 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -570.661691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246861 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.003 local terms energy: -146.955133 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -562.132833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859000 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.008 local terms energy: -132.889184 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -47.973 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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -542.784223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159231 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.014 local terms energy: -134.830645 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -508.404239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.844927 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -140.107 Base-Backbone interact. energy: 2.171 local terms energy: -127.121094 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.407742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.407742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.511837 (E_RNA) where: Base-Base interactions energy: -448.522 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.989546 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.087 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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -614.389966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.389966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.470657 (E_RNA) where: Base-Base interactions energy: -452.145 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.041 local terms energy: -162.284026 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -606.615216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.615216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.807000 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.280 local terms energy: -166.600921 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -608.745272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.745272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998879 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.002 local terms energy: -163.393550 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.792 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: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -594.389774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.599568 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.213 local terms energy: -158.083279 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -575.391835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723500 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.001 local terms energy: -150.322973 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -570.754647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.923380 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.425 local terms energy: -139.410627 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -571.089105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685022 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.004 local terms energy: -144.561211 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -527.885732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.885732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.536895 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.207 local terms energy: -137.223389 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -38.121 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -509.969736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.969736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.848689 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.638 local terms energy: -131.179758 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -622.472007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.472007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.821173 (E_RNA) where: Base-Base interactions energy: -449.766 where: short stacking energy: -179.540 Base-Backbone interact. energy: -0.001 local terms energy: -173.054816 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -51.232 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -603.267092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677870 (E_RNA) where: Base-Base interactions energy: -444.523 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.205 local terms energy: -158.949577 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -600.138149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293720 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.000 local terms energy: -160.424684 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -596.903319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333263 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.575 local terms energy: -156.808777 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -581.357401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.640805 (E_RNA) where: Base-Base interactions energy: -426.505 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.004 local terms energy: -155.554057 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -585.406857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679885 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.156 local terms energy: -148.876422 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -569.026771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.026771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561504 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.246 local terms energy: -148.951329 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.511 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: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -566.129755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.231424 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.414 local terms energy: -152.208928 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.598 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -531.276908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848844 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -152.248 Base-Backbone interact. energy: 0.038 local terms energy: -127.718218 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.315 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: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -514.094468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.094468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186479 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -147.701 Base-Backbone interact. energy: 3.198 local terms energy: -128.990655 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -38.001 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -614.899659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.899659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.989467 (E_RNA) where: Base-Base interactions energy: -457.916 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.000 local terms energy: -157.073155 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -606.965660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.965660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017696 (E_RNA) where: Base-Base interactions energy: -448.745 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.036 local terms energy: -158.236239 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -607.580123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.765629 (E_RNA) where: Base-Base interactions energy: -447.064 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.002 local terms energy: -160.699697 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -588.948582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.948582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356138 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.756168 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -47.951 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -593.399200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926167 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.007 local terms energy: -155.773827 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -579.405378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666582 (E_RNA) where: Base-Base interactions energy: -444.153 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.249 local terms energy: -135.334709 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -561.997860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.997860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.790455 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.003 local terms energy: -138.331596 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -47.826 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -577.640050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.640050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.824316 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.294 local terms energy: -152.768959 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -50.540 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -540.621262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.621262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.907802 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -151.319 Base-Backbone interact. energy: 0.113 local terms energy: -144.843568 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -42.694 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -510.347260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126530 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -143.596 Base-Backbone interact. energy: 1.664 local terms energy: -128.529916 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 5.779 (S_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: 240 Temperature: 0.900000 Total energy: -617.179725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.179725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.284342 (E_RNA) where: Base-Base interactions energy: -452.934 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.349141 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -615.453167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615987 (E_RNA) where: Base-Base interactions energy: -452.566 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.000 local terms energy: -163.049364 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -606.371435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820950 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.006 local terms energy: -169.992193 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -48.019 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: 240 Temperature: 1.050000 Total energy: -599.030776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253190 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.001 local terms energy: -155.255683 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -584.299362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382129 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.001 local terms energy: -148.855391 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -48.634 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -574.812173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890292 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.129 local terms energy: -142.279984 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -564.057281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657815 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.002 local terms energy: -144.174674 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -45.574 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -554.016208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.529461 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -158.789 Base-Backbone interact. energy: 0.431 local terms energy: -145.718624 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -528.789047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.789047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398508 (E_RNA) where: Base-Base interactions energy: -396.323 where: short stacking energy: -150.110 Base-Backbone interact. energy: 0.281 local terms energy: -139.356136 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -532.801194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077091 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -152.433 Base-Backbone interact. energy: 0.270 local terms energy: -130.763627 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.829740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.829740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997526 (E_RNA) where: Base-Base interactions energy: -449.454 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.293 local terms energy: -161.251138 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.118 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -610.924055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.391021 (E_RNA) where: Base-Base interactions energy: -450.946 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.000 local terms energy: -160.444506 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -597.918824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360839 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.238 local terms energy: -164.421186 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -590.626903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018486 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.041 local terms energy: -158.945600 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -590.534512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689620 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.000 local terms energy: -159.536936 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -591.857403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342001 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.010 local terms energy: -165.065855 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -577.413940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664273 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.006 local terms energy: -147.690285 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -572.982790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.982790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639442 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.000 local terms energy: -142.865272 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.108 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -500.334082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.334082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.828875 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -135.659 Base-Backbone interact. energy: 2.666 local terms energy: -121.945664 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -37.134 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -527.330293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.330293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146726 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.511 local terms energy: -132.180028 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -622.810024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.810024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.082053 (E_RNA) where: Base-Base interactions energy: -456.579 where: short stacking energy: -176.245 Base-Backbone interact. energy: -0.122 local terms energy: -166.380455 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.446 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -606.969535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.969535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.071046 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.045 local terms energy: -155.837309 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -594.464015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.820731 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.000 local terms energy: -156.465865 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -594.903829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630354 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.001 local terms energy: -159.036571 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.738 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -590.605690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780603 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.003 local terms energy: -156.630086 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -591.637338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.637338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.922249 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.006 local terms energy: -160.644473 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -571.162616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742711 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.001 local terms energy: -150.587317 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -568.804416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395720 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.003 local terms energy: -151.878960 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -542.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.832388 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.134 local terms energy: -130.497799 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -499.247216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.247216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203637 (E_RNA) where: Base-Base interactions energy: -369.397 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.229 local terms energy: -130.577503 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -624.553791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.553791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.621994 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.157 local terms energy: -171.330706 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -609.047360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.411908 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.004 local terms energy: -170.701360 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -51.717 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: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -607.503092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.503092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562530 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.003 local terms energy: -161.474748 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -607.067964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.067964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196209 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.170 local terms energy: -160.260976 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -594.357028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.504958 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.122 local terms energy: -157.388343 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -582.661627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927816 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.123 local terms energy: -157.095926 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -569.438562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623103 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.199 local terms energy: -143.593359 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.033 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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -573.602266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792106 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.624 local terms energy: -144.616400 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -538.412882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.173144 (E_RNA) where: Base-Base interactions energy: -393.764 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.332 local terms energy: -145.076944 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -480.642398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.642398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471169 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -128.655 Base-Backbone interact. energy: 1.535 local terms energy: -126.295165 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -612.199477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.199477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.607812 (E_RNA) where: Base-Base interactions energy: -458.121 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.002 local terms energy: -156.537759 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -608.562612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.562612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.845389 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.002 local terms energy: -166.997858 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.172687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366112 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.005 local terms energy: -160.453668 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -602.353256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.597993 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.001 local terms energy: -160.692255 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -594.143207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322761 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.000 local terms energy: -153.468866 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -579.419195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030058 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.001 local terms energy: -151.568615 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -570.575868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114890 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.070 local terms energy: -150.313081 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -565.651702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.651702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268527 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.015 local terms energy: -148.206427 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -537.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.233521 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -156.678 Base-Backbone interact. energy: 3.179 local terms energy: -126.399759 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -43.374 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -476.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.694801 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -133.169 Base-Backbone interact. energy: 1.371 local terms energy: -123.515746 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -613.662473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.662473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.952847 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.001 local terms energy: -171.150105 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -52.012 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -603.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326880 (E_RNA) where: Base-Base interactions energy: -448.665 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.002 local terms energy: -154.659539 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.623066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.909975 (E_RNA) where: Base-Base interactions energy: -440.531 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.283 local terms energy: -157.095782 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.190 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -600.630920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707164 (E_RNA) where: Base-Base interactions energy: -445.601 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.002 local terms energy: -155.180199 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -604.144799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.144799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533663 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.129 local terms energy: -158.255038 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -585.582123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309003 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.682886 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -580.755103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296834 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.173 local terms energy: -149.595071 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -540.062746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.062746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.551199 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -144.135 Base-Backbone interact. energy: 0.411 local terms energy: -146.537451 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -42.350 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: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -565.284709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846690 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.253 local terms energy: -149.946681 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.752 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -504.129304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.129304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.186045 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.486 local terms energy: -121.716504 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -613.903708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.903708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.015995 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.005 local terms energy: -173.180229 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.174718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.362960 (E_RNA) where: Base-Base interactions energy: -444.323 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.613 local terms energy: -155.426756 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.131 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.097411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549355 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.053 local terms energy: -151.067048 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.122 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -586.497805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666353 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.001 local terms energy: -148.012092 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -50.620 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: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -585.465979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608180 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.058 local terms energy: -153.047163 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -586.941191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.230916 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.026 local terms energy: -153.181420 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -532.489984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.116674 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.931 local terms energy: -132.564797 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -39.848 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -558.990587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617353 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.005 local terms energy: -144.112239 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -561.749566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169254 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.002 local terms energy: -141.660688 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -492.339741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.339741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.930060 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -142.411 Base-Backbone interact. energy: -1.118 local terms energy: -134.214277 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -614.007472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.007472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170139 (E_RNA) where: Base-Base interactions energy: -453.816 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.001 local terms energy: -161.281891 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -598.539473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132976 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.001 local terms energy: -158.783169 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -598.262689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651922 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.020 local terms energy: -161.108887 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -590.036502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167474 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.023 local terms energy: -149.806972 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -48.311 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -582.762547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.275484 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.404635 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -539.686288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.686288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.514509 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.582 local terms energy: -146.017509 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -582.624331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.624331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724954 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.001 local terms energy: -147.508101 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -561.860005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632309 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.001 local terms energy: -136.475891 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.252 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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -558.764317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.344335 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -142.279984 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -508.022733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.022733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.242827 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -150.086 Base-Backbone interact. energy: 2.494 local terms energy: -120.256479 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.755 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.957177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.957177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226671 (E_RNA) where: Base-Base interactions energy: -451.963 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.001 local terms energy: -157.349770 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -608.882118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.352646 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.124 local terms energy: -167.279251 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.488 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: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -596.836377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333315 (E_RNA) where: Base-Base interactions energy: -437.648 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.008 local terms energy: -159.678076 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -586.859776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162607 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.011 local terms energy: -154.833432 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -562.569489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.569489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755285 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -157.320 Base-Backbone interact. energy: 2.944 local terms energy: -139.131821 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -42.456 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -584.281304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783440 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.007 local terms energy: -155.547152 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -568.016929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543673 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.004 local terms energy: -136.383998 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.671 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -566.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146773 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.001 local terms energy: -154.738405 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -573.485495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692291 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.003 local terms energy: -138.451245 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -513.659486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161814 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -147.193 Base-Backbone interact. energy: 1.186 local terms energy: -119.130311 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -38.944 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -615.598335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.598335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.778128 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.021 local terms energy: -170.147870 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -607.585562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847825 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.122 local terms energy: -164.695402 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -593.301764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.301764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718268 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.003 local terms energy: -156.869476 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -563.516574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178812 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -156.484 Base-Backbone interact. energy: 0.092 local terms energy: -155.962801 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.478 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.434618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764816 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.198 local terms energy: -149.127092 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -579.677440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904313 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.239 local terms energy: -140.534586 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -568.479349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.479349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801757 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.003 local terms energy: -141.017462 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -583.027189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.027189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084054 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.083 local terms energy: -149.364746 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.022 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -560.244640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.244640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930423 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.002 local terms energy: -141.488072 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.953 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -510.207689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.207689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.115801 (E_RNA) where: Base-Base interactions energy: -377.695 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.911 local terms energy: -132.510263 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.958 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.502097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.502097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.611120 (E_RNA) where: Base-Base interactions energy: -447.828 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.001 local terms energy: -164.092175 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -608.974442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.974442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.324152 (E_RNA) where: Base-Base interactions energy: -453.679 where: short stacking energy: -176.554 Base-Backbone interact. energy: -0.001 local terms energy: -157.818531 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -582.041826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906242 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.200 local terms energy: -155.395375 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -44.349 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -589.890526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120280 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.160 local terms energy: -154.673625 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.360619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993801 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.242 local terms energy: -151.639952 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -575.969396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175779 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.165 local terms energy: -150.568567 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -563.414741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.414741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.735881 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.131 local terms energy: -135.808591 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -567.472876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.226158 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.002 local terms energy: -155.678406 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -550.966395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500863 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.076 local terms energy: -140.900420 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -46.578 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -502.320255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.843194 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.177 local terms energy: -125.576919 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -616.399029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.399029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680483 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -176.159 Base-Backbone interact. energy: -0.053 local terms energy: -166.363776 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -51.316 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -602.313197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470976 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -173.694 Base-Backbone interact. energy: 0.300 local terms energy: -158.540472 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -581.623901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199505 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.379 local terms energy: -158.004995 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -597.407257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507947 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.139 local terms energy: -162.414588 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.094921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.464634 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.001 local terms energy: -158.682939 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -572.691549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988862 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.129 local terms energy: -147.870695 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -561.964406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.964406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193518 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.124 local terms energy: -144.126091 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -563.019093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379413 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -137.798583 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -45.164 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -558.540603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.825961 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.002 local terms energy: -149.491794 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -497.089956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.089956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.610981 (E_RNA) where: Base-Base interactions energy: -374.374 where: short stacking energy: -142.711 Base-Backbone interact. energy: 2.090 local terms energy: -125.326757 where: bonds (distance) C4'-P energy: -7.062 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -39.324 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -617.877500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.877500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.560158 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.004 local terms energy: -166.935481 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -608.494702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.894513 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.002 local terms energy: -163.336638 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.271 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.165800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602314 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.000 local terms energy: -161.418004 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -576.175048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552291 (E_RNA) where: Base-Base interactions energy: -421.545 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.280 local terms energy: -154.726907 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -42.498 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -584.659252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968338 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.168 local terms energy: -159.043633 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -48.442 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -581.668946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923445 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.007 local terms energy: -145.918780 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.560 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -574.416984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.697374 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.003 local terms energy: -138.180591 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -553.719132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133635 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.011 local terms energy: -140.803029 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -497.493276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.493276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.956224 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -131.807 Base-Backbone interact. energy: 0.749 local terms energy: -132.034805 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -38.174 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: 252 Temperature: 1.350000 Total energy: -544.978272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795628 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.004 local terms energy: -138.834276 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -47.865 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -613.447444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.447444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512754 (E_RNA) where: Base-Base interactions energy: -455.831 where: short stacking energy: -177.454 Base-Backbone interact. energy: -0.003 local terms energy: -157.678519 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.833 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.270668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581384 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.004 local terms energy: -166.318092 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -599.661233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063383 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.010 local terms energy: -167.321118 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.164 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -595.570412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.885752 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.004 local terms energy: -164.183004 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -564.652684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967229 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -151.526 Base-Backbone interact. energy: 0.061 local terms energy: -148.003714 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -580.287947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601475 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.004 local terms energy: -145.058187 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -568.352945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032309 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.001 local terms energy: -146.294334 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -48.685 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -516.101975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.101975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815474 (E_RNA) where: Base-Base interactions energy: -383.962 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.272 local terms energy: -134.581891 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -559.982496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292415 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -130.382070 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.227 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -535.719556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.719556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735370 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.289 local terms energy: -131.705961 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -615.919679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.919679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.042048 (E_RNA) where: Base-Base interactions energy: -455.812 where: short stacking energy: -177.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.227970 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -602.757398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084483 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.212 local terms energy: -159.394714 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -596.850097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911291 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -150.912424 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -593.053732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.053732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414250 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -159.775182 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -593.340420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375146 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.000 local terms energy: -147.838710 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -559.862579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.862579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743394 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.035 local terms energy: -154.091036 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -574.737500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.737500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694470 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -169.274 Base-Backbone interact. energy: -1.003 local terms energy: -151.901883 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -522.070418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847813 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -142.473 Base-Backbone interact. energy: 2.865 local terms energy: -131.447576 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.843 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -538.751221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.751221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473527 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -147.731 Base-Backbone interact. energy: 0.172 local terms energy: -146.022792 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -529.337052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.337052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824062 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.171 local terms energy: -119.958990 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -46.357 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.519600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894737 (E_RNA) where: Base-Base interactions energy: -452.536 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.001 local terms energy: -159.658356 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.375 (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: 255 Temperature: 0.950000 Total energy: -600.259037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342491 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.279 local terms energy: -156.301632 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -593.106240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246981 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.240 local terms energy: -153.829621 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -49.002 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -595.776659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.206385 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.002 local terms energy: -160.737517 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -598.516954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744854 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.005 local terms energy: -160.383083 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -579.532209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.764113 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.240 local terms energy: -143.902330 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -546.697006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257062 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.648 local terms energy: -137.153614 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -41.945 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -560.417402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654431 (E_RNA) where: Base-Base interactions energy: -408.133 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.216 local terms energy: -153.221669 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -503.351135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.351135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.753231 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -140.354 Base-Backbone interact. energy: -1.256 local terms energy: -122.111220 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -488.285735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.313809 (E_RNA) where: Base-Base interactions energy: -372.784 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.006 local terms energy: -119.523714 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -39.517 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -606.313057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314103 (E_RNA) where: Base-Base interactions energy: -449.968 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.004 local terms energy: -156.342915 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.001 (S_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: 256 Temperature: 0.950000 Total energy: -610.046398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.046398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254759 (E_RNA) where: Base-Base interactions energy: -447.423 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.004 local terms energy: -162.827944 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -596.349825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551531 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -168.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.479480 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -594.927234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.223511 (E_RNA) where: Base-Base interactions energy: -446.457 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.001 local terms energy: -148.966666 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -589.288792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.288792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555268 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -156.223954 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -582.747467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.011716 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -164.937 Base-Backbone interact. energy: 0.740 local terms energy: -146.726855 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -548.051042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378673 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -149.250 Base-Backbone interact. energy: 4.066 local terms energy: -142.222200 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -554.113899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.113899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335899 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.253 local terms energy: -140.480845 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -513.536477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.536477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747000 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.001 local terms energy: -133.864631 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -503.852669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.018174 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -147.541 Base-Backbone interact. energy: 9.548 local terms energy: -141.075627 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -619.194085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.194085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.257601 (E_RNA) where: Base-Base interactions energy: -454.791 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.000 local terms energy: -164.494846 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -614.832851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.832851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.980498 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.002 local terms energy: -167.919876 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -601.301257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411409 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.008 local terms energy: -155.464679 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -51.825 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -602.369795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.668908 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.170 local terms energy: -160.596758 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -52.596 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: 257 Temperature: 1.100000 Total energy: -594.467111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005198 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -162.436630 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -46.645 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.861159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972364 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.747 local terms energy: -154.459811 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -548.638978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.577138 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -157.236 Base-Backbone interact. energy: 1.717 local terms energy: -138.576828 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -569.513554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117378 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.764 local terms energy: -144.443575 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -529.082377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.709968 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.806 local terms energy: -135.044680 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -497.720705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369315 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.298 local terms energy: -112.589661 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -37.482 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: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -614.872070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.872070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.889933 (E_RNA) where: Base-Base interactions energy: -451.264 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.624569 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -607.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.209817 (E_RNA) where: Base-Base interactions energy: -444.381 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.042 local terms energy: -163.787325 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -605.733840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169565 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -167.773 Base-Backbone interact. energy: 0.612 local terms energy: -170.148843 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -50.107 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -594.593030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.769061 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.126 local terms energy: -149.429051 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -583.799894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090637 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.001 local terms energy: -148.397234 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -48.793 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: 258 Temperature: 1.150000 Total energy: -580.187356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432355 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.174 local terms energy: -148.553701 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.932 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: 258 Temperature: 1.200000 Total energy: -568.221685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175991 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.175 local terms energy: -143.264484 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -543.391651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.391651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.764860 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -150.977 Base-Backbone interact. energy: 2.779 local terms energy: -150.257735 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -519.949067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.949067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.012528 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.040 local terms energy: -130.633589 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -484.527147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.527147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.480196 (E_RNA) where: Base-Base interactions energy: -364.816 where: short stacking energy: -135.811 Base-Backbone interact. energy: 1.288 local terms energy: -122.952509 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -612.113765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.177230 (E_RNA) where: Base-Base interactions energy: -449.715 where: short stacking energy: -176.779 Base-Backbone interact. energy: -0.330 local terms energy: -162.132390 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.417 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: 259 Temperature: 0.950000 Total energy: -609.354136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.869054 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.001 local terms energy: -167.252779 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.140 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -605.019101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.019101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176077 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.000 local terms energy: -172.167568 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -596.655610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983737 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.290 local terms energy: -161.278412 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.328 (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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -582.117472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.117472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.250532 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.002 local terms energy: -144.909663 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -582.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108498 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.001 local terms energy: -156.007280 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -580.870475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210207 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.157 local terms energy: -147.566681 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.462 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -522.497309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.497309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.613415 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.005 local terms energy: -127.707328 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -540.160191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.160191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313432 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.007 local terms energy: -129.716475 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -39.789 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: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -484.060901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.060901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.342441 (E_RNA) where: Base-Base interactions energy: -363.134 where: short stacking energy: -135.112 Base-Backbone interact. energy: 0.521 local terms energy: -124.729568 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -621.407569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.407569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.609786 (E_RNA) where: Base-Base interactions energy: -450.445 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.290 local terms energy: -170.874898 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -610.875370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.875370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.903040 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.242 local terms energy: -161.257608 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -598.160912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518809 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.173 local terms energy: -152.458011 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.631 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: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -595.143951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788902 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.074 local terms energy: -166.263145 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -589.597743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804784 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.001 local terms energy: -157.575372 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -576.225413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598612 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.003 local terms energy: -148.453909 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -526.204151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.204151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030061 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.005 local terms energy: -125.797204 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -557.838344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342212 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.002 local terms energy: -143.738134 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -541.853747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905913 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -154.757 Base-Backbone interact. energy: 0.589 local terms energy: -135.764713 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -493.143772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.870388 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -142.569 Base-Backbone interact. energy: 0.617 local terms energy: -117.822756 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 1.727 (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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -619.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.596572 (E_RNA) where: Base-Base interactions energy: -458.818 where: short stacking energy: -175.752 Base-Backbone interact. energy: -0.282 local terms energy: -160.496442 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.989 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -606.780769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918502 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.001 local terms energy: -161.268468 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.138 (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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -605.187119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.383000 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.041 local terms energy: -156.452540 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.349 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -601.321133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590473 (E_RNA) where: Base-Base interactions energy: -442.604 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.362 local terms energy: -158.624953 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.565 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -587.539458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906596 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.002 local terms energy: -151.671162 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -529.765303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625067 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.299 local terms energy: -139.082078 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -570.926581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105738 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -144.546575 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -567.265423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461204 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.040 local terms energy: -139.888090 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -547.064374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769609 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.119 local terms energy: -139.516686 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -43.767 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -487.333349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.333349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.709208 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -135.887 Base-Backbone interact. energy: 0.834 local terms energy: -111.341360 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -611.622736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840448 (E_RNA) where: Base-Base interactions energy: -445.877 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.122 local terms energy: -166.327922 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -607.730652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.730652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.995947 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.003 local terms energy: -166.359764 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.310894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558169 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.000 local terms energy: -155.511833 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -593.625131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.625131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908252 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.002 local terms energy: -154.980316 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.761 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: 262 Temperature: 1.100000 Total energy: -582.259040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430359 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.286 local terms energy: -156.659736 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.460 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -520.981519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829130 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -146.522 Base-Backbone interact. energy: 0.566 local terms energy: -141.652521 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.422 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -566.565752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713844 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.588 local terms energy: -145.577821 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -47.298 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -576.791999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039737 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.001 local terms energy: -150.261685 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -548.660211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963344 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.286 local terms energy: -142.080959 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -500.137708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.137708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.281380 (E_RNA) where: Base-Base interactions energy: -368.185 where: short stacking energy: -142.029 Base-Backbone interact. energy: -1.230 local terms energy: -131.866436 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -613.545644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.545644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.611910 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -173.028 Base-Backbone interact. energy: -0.000 local terms energy: -162.980576 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -601.748424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.748424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928915 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.002 local terms energy: -154.776885 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.423 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -600.084557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373694 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.124 local terms energy: -166.708835 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -594.116892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589914 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.000 local terms energy: -154.899280 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -587.208622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678491 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.004 local terms energy: -149.570756 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -582.965726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775399 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.295 local terms energy: -153.761186 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -514.194634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.194634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.925188 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.087 local terms energy: -139.097252 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -545.670180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.529279 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -152.351 Base-Backbone interact. energy: 1.261 local terms energy: -135.090667 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -546.726226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186172 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.003 local terms energy: -142.436911 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -49.258 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: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -508.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.806518 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.457 local terms energy: -137.499215 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -38.891 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -611.408521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.552956 (E_RNA) where: Base-Base interactions energy: -447.684 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.002 local terms energy: -165.695973 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.746807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.004280 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.291 local terms energy: -158.331396 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.988 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: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.320645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.541817 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -176.167 Base-Backbone interact. energy: -0.042 local terms energy: -154.508462 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -602.656274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.848060 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.588 local terms energy: -162.238955 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.058 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -591.266639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.392980 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.294 local terms energy: -157.108194 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -592.800045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928793 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.212 local terms energy: -154.602022 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -577.840202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911808 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -147.539971 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -512.167442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.832340 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -137.040 Base-Backbone interact. energy: 2.671 local terms energy: -127.275273 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.665 (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: 264 Temperature: 1.300000 Total energy: -508.163047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.163047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.986384 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -140.766 Base-Backbone interact. energy: 0.503 local terms energy: -124.223275 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.749 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -555.133189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418665 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.001 local terms energy: -145.199308 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.640 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -613.276575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.276575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.354454 (E_RNA) where: Base-Base interactions energy: -449.046 where: short stacking energy: -175.413 Base-Backbone interact. energy: -0.001 local terms energy: -165.252005 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -611.885735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964114 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.005 local terms energy: -162.015415 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -607.336018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584034 (E_RNA) where: Base-Base interactions energy: -441.874 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.296 local terms energy: -165.414381 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -604.983133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.489751 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.298 local terms energy: -164.041092 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -50.274 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.488699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832575 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.003 local terms energy: -144.917045 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -584.123608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.123608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241399 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.241 local terms energy: -153.203731 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -593.734336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.065062 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.047 local terms energy: -166.675241 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -515.450419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.450419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.145511 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.483 local terms energy: -135.541390 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -35.963 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: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -512.789073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.789073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.696149 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -147.301 Base-Backbone interact. energy: 0.692 local terms energy: -137.837573 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -549.698403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.698403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723618 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.003 local terms energy: -141.292030 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -617.266628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.266628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.532358 (E_RNA) where: Base-Base interactions energy: -451.465 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.002 local terms energy: -166.065393 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.481 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: 266 Temperature: 0.950000 Total energy: -603.006165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.006165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202821 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.001 local terms energy: -159.213679 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.419 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -599.733474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759784 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.011 local terms energy: -158.182872 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -602.678578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.678578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.226707 (E_RNA) where: Base-Base interactions energy: -448.624 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.043 local terms energy: -154.559716 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -579.665473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.987536 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.006 local terms energy: -149.745979 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -571.577947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972543 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.002 local terms energy: -141.439123 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -576.253130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637045 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.000 local terms energy: -146.982698 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -499.149263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.677407 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -147.010 Base-Backbone interact. energy: 0.390 local terms energy: -126.875808 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -560.949147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330809 (E_RNA) where: Base-Base interactions energy: -434.845 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.003 local terms energy: -126.482908 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.736 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -503.305386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.305386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.050461 (E_RNA) where: Base-Base interactions energy: -385.965 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.326 local terms energy: -120.759578 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 3.745 (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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -611.000419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.000419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.297139 (E_RNA) where: Base-Base interactions energy: -449.612 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.284 local terms energy: -161.401192 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -616.187623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.187623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.253693 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.043 local terms energy: -167.227109 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -609.734123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942274 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.043 local terms energy: -167.968970 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.884 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -589.358540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652576 (E_RNA) where: Base-Base interactions energy: -438.593 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.058810 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -588.966991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144183 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.971515 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.949 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -570.621306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.074126 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.005 local terms energy: -147.246736 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -571.061589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.501035 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.008 local terms energy: -148.136787 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -579.621099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732380 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.895 local terms energy: -153.519016 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -51.248 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -516.458646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.458646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.858682 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -145.015 Base-Backbone interact. energy: 0.592 local terms energy: -130.885864 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -499.083855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252238 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.004 local terms energy: -125.938438 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -610.946570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.345586 (E_RNA) where: Base-Base interactions energy: -455.468 where: short stacking energy: -177.211 Base-Backbone interact. energy: -0.164 local terms energy: -155.712706 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -602.307912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.307912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379720 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.123 local terms energy: -159.946154 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -609.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091460 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.000 local terms energy: -164.453433 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -606.793373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.793373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046457 (E_RNA) where: Base-Base interactions energy: -449.823 where: short stacking energy: -176.916 Base-Backbone interact. energy: -0.075 local terms energy: -157.148393 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -587.318496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828717 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.002 local terms energy: -152.844955 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.851 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -562.332456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130391 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.414 local terms energy: -151.130465 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -566.884856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285551 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.242 local terms energy: -149.647772 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -565.250717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485942 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.001 local terms energy: -149.699996 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -503.014127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.014127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.151625 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.282 local terms energy: -132.376170 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -37.247 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -506.699441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.699441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.420942 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -148.662 Base-Backbone interact. energy: 3.823 local terms energy: -115.819590 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -620.987497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.987497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.273415 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.000 local terms energy: -168.891536 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -608.671413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576471 (E_RNA) where: Base-Base interactions energy: -447.066 where: short stacking energy: -175.905 Base-Backbone interact. energy: -0.731 local terms energy: -161.779301 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.510 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -598.300552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389113 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.179 local terms energy: -158.444513 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.078118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757644 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.000 local terms energy: -155.989399 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -579.041613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360676 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.051 local terms energy: -143.389447 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -584.365241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572883 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.280 local terms energy: -143.536017 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.006 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -564.198493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519429 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.001 local terms energy: -139.268251 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -583.198192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563189 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.174 local terms energy: -153.325335 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -501.807928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.807928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.011226 (E_RNA) where: Base-Base interactions energy: -366.299 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.300 local terms energy: -138.411873 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -505.119547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.852875 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -140.051 Base-Backbone interact. energy: 3.017 local terms energy: -115.725783 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -37.802 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.741548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.741548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093149 (E_RNA) where: Base-Base interactions energy: -447.471 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.005 local terms energy: -166.616611 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -617.920437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.920437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.014417 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.042 local terms energy: -168.027677 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -610.350218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.350218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474722 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.001 local terms energy: -166.620082 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -52.061 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738351 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.287 local terms energy: -156.525229 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.785 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -590.078257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.078257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228158 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.011 local terms energy: -154.581779 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -569.805087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.805087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226921 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.003 local terms energy: -150.590134 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -575.997426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268221 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -143.872524 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -570.349416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791572 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.372 local terms energy: -150.057256 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -519.018605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119264 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -143.692 Base-Backbone interact. energy: 0.354 local terms energy: -129.939614 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -35.912 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -482.032550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.032550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356921 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -131.085 Base-Backbone interact. energy: 1.342 local terms energy: -131.223896 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -614.421491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.721902 (E_RNA) where: Base-Base interactions energy: -455.278 where: short stacking energy: -176.501 Base-Backbone interact. energy: -0.015 local terms energy: -159.429251 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -608.445628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.445628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528809 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.001 local terms energy: -165.607868 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.083 (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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -602.371140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.371140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803945 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.001 local terms energy: -163.775468 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.363691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434184 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.072 local terms energy: -151.180127 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -595.860166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389164 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.092 local terms energy: -162.582130 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -585.855910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.855910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264827 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.000 local terms energy: -153.467138 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.786 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -555.889433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.889433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808158 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.001 local terms energy: -136.493873 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -561.566107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854771 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.001 local terms energy: -149.714170 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -528.195760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600006 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -144.841 Base-Backbone interact. energy: -1.524 local terms energy: -141.514036 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -463.980625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.980625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.333439 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -121.964 Base-Backbone interact. energy: 0.536 local terms energy: -121.694103 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -614.465538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.465538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.712980 (E_RNA) where: Base-Base interactions energy: -450.090 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.000 local terms energy: -164.622621 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -47.711 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -609.094645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.234028 (E_RNA) where: Base-Base interactions energy: -453.343 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.001 local terms energy: -155.890382 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.653 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -591.751368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978710 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.164 local terms energy: -151.012087 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -600.216591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620590 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.001 local terms energy: -156.697005 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -52.218 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -589.946837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.045603 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.157 local terms energy: -150.982802 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -583.328346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673556 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.001 local terms energy: -153.031027 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -567.395532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805416 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -168.674 Base-Backbone interact. energy: 0.266 local terms energy: -141.269460 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -50.746 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -563.072842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422744 (E_RNA) where: Base-Base interactions energy: -417.259 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.009 local terms energy: -146.155089 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -47.044 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -530.251402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.360295 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -151.547 Base-Backbone interact. energy: 0.908 local terms energy: -131.392317 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -41.425 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -457.886657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.886657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436959 (E_RNA) where: Base-Base interactions energy: -329.969 where: short stacking energy: -122.365 Base-Backbone interact. energy: 1.349 local terms energy: -132.816638 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -620.250675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.250675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.556254 (E_RNA) where: Base-Base interactions energy: -454.869 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.006 local terms energy: -165.681246 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -605.835725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.128674 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.004 local terms energy: -166.780801 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.563 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.959492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201690 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.004 local terms energy: -164.919761 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -591.586469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733057 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.001 local terms energy: -150.852598 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -582.333441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.333441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802653 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.010 local terms energy: -153.718518 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.249 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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -582.556555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.556555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816681 (E_RNA) where: Base-Base interactions energy: -437.797 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.005 local terms energy: -145.723073 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -572.375943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.556489 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.001 local terms energy: -144.108537 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -551.608002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.608002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880735 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.003 local terms energy: -149.580274 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.325 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -524.380748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.205984 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.106 local terms energy: -140.400425 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -458.478775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.746986 (E_RNA) where: Base-Base interactions energy: -343.703 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.181 local terms energy: -123.862823 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 9.268 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -614.177697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.177697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.241393 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.005 local terms energy: -169.765360 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -606.516526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.884044 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.003 local terms energy: -163.290259 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.106 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -596.265806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.265806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559502 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.004 local terms energy: -164.664289 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -46.825 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: 274 Temperature: 1.050000 Total energy: -592.684539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.894240 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.000 local terms energy: -157.624769 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.508422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205705 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.009 local terms energy: -159.156244 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -576.962423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316961 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.012 local terms energy: -154.188685 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.837 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -573.624225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.734664 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.002 local terms energy: -141.934691 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.448 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -564.153891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554376 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.045 local terms energy: -144.503011 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -527.295978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.606521 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.037 local terms energy: -130.162915 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -37.631 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -473.945946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.945946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307062 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.042 local terms energy: -117.898903 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -618.506837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.506837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.866180 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.041 local terms energy: -174.961960 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -610.483643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.483643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.803940 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.001 local terms energy: -166.058553 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -601.807243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931575 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.007 local terms energy: -156.423029 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -592.674728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984475 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.001 local terms energy: -161.188767 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.152888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325528 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.221 local terms energy: -155.309259 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -582.373225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.373225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384288 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.001 local terms energy: -157.507105 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -573.784309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796831 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.238 local terms energy: -155.894508 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -570.419004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.419004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876237 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.002 local terms energy: -142.151122 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.095 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -526.977055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481239 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -151.344 Base-Backbone interact. energy: 0.779 local terms energy: -122.965390 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -37.795 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: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -495.556052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.556052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.492391 (E_RNA) where: Base-Base interactions energy: -361.841 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.409 local terms energy: -139.436342 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -611.500815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.760208 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.002 local terms energy: -162.513440 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -605.477873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708995 (E_RNA) where: Base-Base interactions energy: -447.293 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.001 local terms energy: -158.415657 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -603.343981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390238 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.000 local terms energy: -164.113148 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -590.495919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704181 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.999 local terms energy: -157.616695 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.232027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520347 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.004 local terms energy: -154.529284 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -577.993090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112469 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -151.660678 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.053 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -571.246812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512584 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.000 local terms energy: -157.254079 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -576.783751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.783751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425416 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.001 local terms energy: -150.173386 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -524.696540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.466349 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.195 local terms energy: -133.241037 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -508.630112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.133705 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.702 local terms energy: -119.334153 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -40.795 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: 277 Temperature: 0.900000 Total energy: -618.731397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.731397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.966710 (E_RNA) where: Base-Base interactions energy: -448.121 where: short stacking energy: -176.321 Base-Backbone interact. energy: -0.001 local terms energy: -170.914039 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.235 (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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.073390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347939 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.046 local terms energy: -158.416207 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -606.353636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647713 (E_RNA) where: Base-Base interactions energy: -441.325 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.122 local terms energy: -165.200646 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.429 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -594.937097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282268 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.592 local terms energy: -165.736399 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.061 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -597.365750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.484771 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.290 local terms energy: -156.716597 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -51.140 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -581.582292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.582292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099835 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.005 local terms energy: -143.221398 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -580.778915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620345 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.048 local terms energy: -146.791917 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.115 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -571.687389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.075115 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.041 local terms energy: -155.336647 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -549.714413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.714413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871045 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.001 local terms energy: -145.804201 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -512.177385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.244679 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -138.988 Base-Backbone interact. energy: 1.300 local terms energy: -134.493194 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -623.292255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.292255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.545800 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -177.398 Base-Backbone interact. energy: -0.002 local terms energy: -169.727332 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -606.091017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.091017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.220156 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.291 local terms energy: -157.672046 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -49.452 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -601.349957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809387 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.001 local terms energy: -162.715142 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.548 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -594.701284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856209 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -176.702 Base-Backbone interact. energy: -0.001 local terms energy: -155.171914 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -589.927631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.927631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392946 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.000 local terms energy: -155.554237 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.285 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -586.177607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.177607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809765 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.122 local terms energy: -162.849746 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -592.482503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784141 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.011 local terms energy: -159.673712 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -570.285998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.729424 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.611 local terms energy: -150.454063 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -49.480 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -516.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416424 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -143.293 Base-Backbone interact. energy: 2.467 local terms energy: -130.131184 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -558.886082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.886082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150497 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.005 local terms energy: -139.162685 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -624.914024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.914024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.224803 (E_RNA) where: Base-Base interactions energy: -461.010 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.001 local terms energy: -164.214110 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.753 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -602.510574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.848834 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.575 local terms energy: -167.821634 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -604.551670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.551670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910562 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.000 local terms energy: -169.656985 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -599.725314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802618 (E_RNA) where: Base-Base interactions energy: -454.602 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.003 local terms energy: -145.197927 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.888 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -595.001200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350296 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.496 local terms energy: -157.580429 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -584.805796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165653 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.001 local terms energy: -144.368082 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -572.546227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.546227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644659 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.003 local terms energy: -150.757963 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -580.558642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067524 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -159.075547 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -510.908622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.908622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.388965 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -148.446 Base-Backbone interact. energy: -1.257 local terms energy: -126.679152 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -41.323 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -557.666006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560366 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.001 local terms energy: -136.565658 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -49.234 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -615.385938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.385938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.454774 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.000 local terms energy: -171.204753 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -51.455 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -609.717936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.717936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871126 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.007 local terms energy: -171.470368 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -598.253089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359400 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.003 local terms energy: -161.778102 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.259 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -587.020756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169285 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.001 local terms energy: -155.682638 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -590.453100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763439 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.045 local terms energy: -146.582386 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.266926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612985 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.001 local terms energy: -152.099376 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.550 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -570.807704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.807704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395516 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.006 local terms energy: -147.044615 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -561.279764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505859 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -164.753 Base-Backbone interact. energy: 0.747 local terms energy: -135.972508 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -568.584033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019650 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.015 local terms energy: -152.501733 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.949 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: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -515.376655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905156 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -142.660 Base-Backbone interact. energy: 1.198 local terms energy: -132.675466 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -40.719 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -613.629273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.629273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.854030 (E_RNA) where: Base-Base interactions energy: -455.934 where: short stacking energy: -177.616 Base-Backbone interact. energy: -0.122 local terms energy: -157.804990 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -605.497171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825746 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.001 local terms energy: -162.537072 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.129 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.806828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.806828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.973891 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.000 local terms energy: -156.208375 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -588.841158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950609 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.000 local terms energy: -157.787098 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.905 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -590.751857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.751857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378539 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.577 local terms energy: -158.833421 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -582.652525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980436 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.004 local terms energy: -150.225404 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -573.303938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810937 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.348 local terms energy: -151.818299 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -570.272351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892612 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.042 local terms energy: -145.530165 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -558.167252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.167252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364578 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.003 local terms energy: -126.285311 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -45.925 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -492.418032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514329 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.522 local terms energy: -116.272390 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -611.841736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.841736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.053805 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.123 local terms energy: -162.957716 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -608.211545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.211545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275163 (E_RNA) where: Base-Base interactions energy: -449.412 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.003 local terms energy: -158.987621 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -603.868917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.868917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.080924 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.039 local terms energy: -155.564475 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -594.284370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836731 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.422 local terms energy: -160.738835 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.777 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -593.563711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078650 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.001 local terms energy: -157.641656 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -582.679341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724889 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -163.837 Base-Backbone interact. energy: 0.229 local terms energy: -151.079685 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -563.055514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469517 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.002 local terms energy: -148.331139 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -567.728592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016404 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.003 local terms energy: -147.203636 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -559.161114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563888 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.122 local terms energy: -153.927697 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.394 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: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -505.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.003210 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -144.615 Base-Backbone interact. energy: 2.799 local terms energy: -129.003384 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -41.427 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -613.675416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.675416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.068279 (E_RNA) where: Base-Base interactions energy: -449.565 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.280 local terms energy: -164.224149 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.944 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: 283 Temperature: 0.950000 Total energy: -614.966050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.171125 (E_RNA) where: Base-Base interactions energy: -452.007 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.049 local terms energy: -163.114904 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.324 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -595.496759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690079 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.004 local terms energy: -161.620294 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -600.551506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.718680 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.002 local terms energy: -156.174963 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.319 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: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -590.465173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667969 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.122 local terms energy: -161.739956 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.778787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.778787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094320 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.002 local terms energy: -154.821049 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -575.416235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838623 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.414 local terms energy: -140.387656 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -571.296787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548339 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -143.480037 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.425 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -569.014357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320855 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.000 local terms energy: -143.457372 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -493.071730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.071730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.431162 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -131.939 Base-Backbone interact. energy: 1.599 local terms energy: -123.446256 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -618.548795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.548795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.756807 (E_RNA) where: Base-Base interactions energy: -450.651 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.123 local terms energy: -167.983072 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -607.815935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.815935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213764 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.002 local terms energy: -160.031935 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -607.036036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125805 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.000 local terms energy: -161.966362 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -602.427404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.427404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.550570 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.816 local terms energy: -159.713162 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -586.961422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364263 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.012 local terms energy: -154.172457 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -577.665004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980572 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.014 local terms energy: -159.790060 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -577.173756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.173756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420276 (E_RNA) where: Base-Base interactions energy: -437.032 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.002 local terms energy: -140.386123 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -562.038426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301058 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.045 local terms energy: -136.835495 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -556.048876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474094 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.006 local terms energy: -133.916147 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -48.496 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -498.277313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.277313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828487 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.984 local terms energy: -130.197263 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -39.060 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: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -617.092094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.092094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.339055 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.004 local terms energy: -162.851054 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.331 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -608.239176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314744 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.759026 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -616.308626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.308626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.410702 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.002 local terms energy: -173.692723 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -51.268 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -594.773242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861388 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.157 local terms energy: -159.160588 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -576.277823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566327 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.006 local terms energy: -155.055506 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -578.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825119 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.065 local terms energy: -142.256643 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.209690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394913 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -163.759 Base-Backbone interact. energy: 0.777 local terms energy: -143.812205 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.326 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -563.228338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230708 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.469 local terms energy: -133.789641 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -551.438668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.438668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.842328 (E_RNA) where: Base-Base interactions energy: -411.109 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.004 local terms energy: -141.445906 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -487.111533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.111533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713714 (E_RNA) where: Base-Base interactions energy: -372.659 where: short stacking energy: -135.305 Base-Backbone interact. energy: 1.175 local terms energy: -116.229471 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -616.183511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.183511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.425310 (E_RNA) where: Base-Base interactions energy: -455.727 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.000 local terms energy: -160.698121 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.664 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: 286 Temperature: 0.950000 Total energy: -614.781658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.781658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.924438 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.000 local terms energy: -168.600115 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -50.275 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: 286 Temperature: 1.000000 Total energy: -606.550496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691234 (E_RNA) where: Base-Base interactions energy: -450.649 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.005 local terms energy: -156.037507 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -47.617 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -597.258564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.680117 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.002 local terms energy: -160.607450 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.867 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -585.564021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943055 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.122 local terms energy: -156.365752 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.092874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367659 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.241 local terms energy: -143.714195 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -575.518463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.518463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825746 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -142.090822 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.889 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -576.451045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699126 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.122 local terms energy: -144.763431 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -549.356156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.356156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449387 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.984 local terms energy: -134.302489 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -485.194571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.194571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.328447 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.009 local terms energy: -126.060047 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -617.430734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.430734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.573486 (E_RNA) where: Base-Base interactions energy: -448.767 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.002 local terms energy: -169.051743 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.143 (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: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.065962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350629 (E_RNA) where: Base-Base interactions energy: -450.943 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.042 local terms energy: -151.365178 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -605.035247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149257 (E_RNA) where: Base-Base interactions energy: -442.419 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.001 local terms energy: -162.729393 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -52.031 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -589.752841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.752841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113329 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.012 local terms energy: -161.074624 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -51.539 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -588.826734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278423 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.592 local terms energy: -152.704442 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -585.388038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.388038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.774776 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.280 local terms energy: -149.462396 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -563.370775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.370775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925551 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.294 local terms energy: -126.106243 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -47.496 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -553.629138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945927 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.027 local terms energy: -142.070172 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -567.346229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829276 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.003 local terms energy: -143.513486 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -462.539732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.028995 (E_RNA) where: Base-Base interactions energy: -358.735 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.365 local terms energy: -104.928961 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -621.751754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.751754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.163433 (E_RNA) where: Base-Base interactions energy: -452.310 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.017 local terms energy: -169.836433 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -610.921529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364185 (E_RNA) where: Base-Base interactions energy: -447.981 where: short stacking energy: -170.268 Base-Backbone interact. energy: 0.073 local terms energy: -163.455552 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -599.213485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409989 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.001 local terms energy: -162.631222 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.585 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -605.088872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306748 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.001 local terms energy: -160.329071 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.400385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436971 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.002 local terms energy: -150.168046 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.632 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -578.457260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.696590 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -147.257175 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.507 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: 288 Temperature: 1.200000 Total energy: -560.343274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929689 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.002 local terms energy: -146.546740 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -48.261 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -539.398682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.398682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.836288 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.011 local terms energy: -147.357277 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -44.060 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -560.167405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517908 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.004 local terms energy: -141.286446 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.869 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -513.409580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.409580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.858799 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.217 local terms energy: -134.025138 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.438 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -615.108870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.108870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.480841 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.041 local terms energy: -169.900056 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.829 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -614.504798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.504798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.850541 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.001 local terms energy: -165.055294 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.263 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -608.906989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.906989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149309 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.000 local terms energy: -161.469034 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.198 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -596.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508665 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.041 local terms energy: -157.964265 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -51.768 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -588.572979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761957 (E_RNA) where: Base-Base interactions energy: -438.617 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.004 local terms energy: -150.141120 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -587.698950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801786 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.196697 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -568.540377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142264 (E_RNA) where: Base-Base interactions energy: -425.912 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.028 local terms energy: -143.202169 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -569.069610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761938 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.002 local terms energy: -153.191884 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -520.910227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.910227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.093582 (E_RNA) where: Base-Base interactions energy: -388.188 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.042 local terms energy: -135.045632 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -495.258318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.258318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.283657 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -150.983 Base-Backbone interact. energy: 6.165 local terms energy: -131.221581 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -35.606 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -620.706515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.706515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.836254 (E_RNA) where: Base-Base interactions energy: -449.553 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.001 local terms energy: -171.282535 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.210 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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -604.202801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.202801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322533 (E_RNA) where: Base-Base interactions energy: -447.345 where: short stacking energy: -179.231 Base-Backbone interact. energy: -0.043 local terms energy: -156.934541 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -600.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857797 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.000 local terms energy: -158.070706 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.613 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -596.999819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.246231 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.045 local terms energy: -160.782339 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -52.156 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -582.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154419 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -168.876 Base-Backbone interact. energy: 0.317 local terms energy: -152.064233 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -577.189612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.102832 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.001 local terms energy: -156.152982 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -568.546091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998797 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.123 local terms energy: -142.561738 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.025 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -576.790497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672200 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.575 local terms energy: -149.803225 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -518.296181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442526 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -147.029 Base-Backbone interact. energy: -1.361 local terms energy: -123.276647 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -39.311 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -538.212349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.212349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.621243 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.065 local terms energy: -139.323824 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -613.572455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.572455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.754583 (E_RNA) where: Base-Base interactions energy: -452.247 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.001 local terms energy: -161.507078 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -51.314 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -614.541707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.934778 (E_RNA) where: Base-Base interactions energy: -458.427 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.002 local terms energy: -156.505384 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -51.653 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -601.117516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244231 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.289 local terms energy: -161.606550 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -596.300639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.725225 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.140 local terms energy: -162.485143 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -598.724100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035924 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.043 local terms energy: -160.730511 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -590.701623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990506 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.018 local terms energy: -157.259525 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -574.863976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.863976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021694 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.004 local terms energy: -149.514279 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -571.744464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089657 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.006 local terms energy: -148.640702 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -509.438861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704690 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -151.333 Base-Backbone interact. energy: 0.015 local terms energy: -120.998016 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -533.696858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835292 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.006 local terms energy: -128.157240 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -615.727896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.727896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.774701 (E_RNA) where: Base-Base interactions energy: -448.810 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.000 local terms energy: -166.963864 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -618.215503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.215503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.304485 (E_RNA) where: Base-Base interactions energy: -451.456 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.000 local terms energy: -166.848193 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -607.252422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.252422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441052 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.174 local terms energy: -161.642883 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -52.241 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: 292 Temperature: 1.050000 Total energy: -589.993522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.993522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516044 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.002 local terms energy: -147.396611 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -581.713987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904548 (E_RNA) where: Base-Base interactions energy: -438.682 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.004 local terms energy: -143.218240 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -587.241845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.784723 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.003 local terms energy: -160.396264 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -579.279946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525008 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.000 local terms energy: -154.344827 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -564.023790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871257 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.003 local terms energy: -156.338682 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -48.207 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -533.335103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.335103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977207 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.150 local terms energy: -130.901761 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -520.145242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.877975 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -150.591 Base-Backbone interact. energy: 2.539 local terms energy: -129.423477 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -42.854 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -622.119641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.119641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.430238 (E_RNA) where: Base-Base interactions energy: -450.361 where: short stacking energy: -177.204 Base-Backbone interact. energy: -0.001 local terms energy: -172.068345 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.419 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.654094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.654094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849478 (E_RNA) where: Base-Base interactions energy: -447.678 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.001 local terms energy: -160.170766 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -611.807897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.807897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998364 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.000 local terms energy: -163.211628 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -592.766279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141778 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.002 local terms energy: -154.674785 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -598.373307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716133 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.045 local terms energy: -168.034050 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -588.014542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.014542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350362 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.588 local terms energy: -158.293528 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -571.712868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961525 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.460 local terms energy: -138.259414 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -569.054771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176116 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.002 local terms energy: -148.902894 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.992 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -554.681704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.887093 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -157.555 Base-Backbone interact. energy: 0.953 local terms energy: -144.990823 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -511.758380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.758380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532373 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -140.043 Base-Backbone interact. energy: 0.964 local terms energy: -132.249201 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -41.713 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: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -616.291456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.291456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.421923 (E_RNA) where: Base-Base interactions energy: -453.199 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.222499 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.907 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -613.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.747593 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.007 local terms energy: -176.466758 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -53.412 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: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.446956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534757 (E_RNA) where: Base-Base interactions energy: -445.945 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.000 local terms energy: -151.588989 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -602.896771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.896771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007588 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.002 local terms energy: -166.643200 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.532 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -588.417494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601494 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.001 local terms energy: -147.205687 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -585.862678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129755 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.003 local terms energy: -156.893122 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.083 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -588.851449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033792 (E_RNA) where: Base-Base interactions energy: -427.520 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.513101 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -42.884 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: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -564.471253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717222 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.001 local terms energy: -150.366521 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -517.112571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.112571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964660 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.601 local terms energy: -131.633095 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -553.177092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726550 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.060 local terms energy: -133.087474 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -49.778 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: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.432889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.432889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.489530 (E_RNA) where: Base-Base interactions energy: -452.225 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.280 local terms energy: -161.985113 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -604.581925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.581925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855770 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.643986 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -603.664737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902536 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.012 local terms energy: -160.004824 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -580.363385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186465 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.009 local terms energy: -148.400765 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -599.690345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856338 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.003 local terms energy: -160.302929 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -591.798253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911469 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.043 local terms energy: -154.050175 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -48.139 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: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -578.125422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472122 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.042 local terms energy: -146.224190 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -535.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.363786 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -148.559 Base-Backbone interact. energy: -1.590 local terms energy: -128.402463 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -560.207002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.207002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723019 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.010 local terms energy: -132.638589 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -47.999 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -550.985792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.985792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242143 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.285 local terms energy: -143.855493 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -47.241 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -620.549925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.549925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.685598 (E_RNA) where: Base-Base interactions energy: -451.114 where: short stacking energy: -178.380 Base-Backbone interact. energy: -0.172 local terms energy: -169.399593 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -52.230 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -612.381042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.381042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395488 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.001 local terms energy: -165.982656 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -596.988963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140566 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.001 local terms energy: -153.821213 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.293 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -595.473421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105964 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.238 local terms energy: -159.854158 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -48.569 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -584.910057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.351591 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.002 local terms energy: -149.615766 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -570.137339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438242 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.007 local terms energy: -146.970754 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -529.240263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.240263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.508633 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -152.316 Base-Backbone interact. energy: 0.168 local terms energy: -132.047499 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -571.694007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218401 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.157 local terms energy: -147.583628 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -47.851 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -562.996409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.996409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.580273 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.004 local terms energy: -133.667306 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -47.615 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -564.500985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.500985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233597 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.003 local terms energy: -141.869195 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -48.832 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -617.586996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.586996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.749491 (E_RNA) where: Base-Base interactions energy: -452.892 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.000 local terms energy: -164.856922 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.592 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -609.902068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.902068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057196 (E_RNA) where: Base-Base interactions energy: -446.219 where: short stacking energy: -167.367 Base-Backbone interact. energy: 1.138 local terms energy: -164.975695 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.446617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.684732 (E_RNA) where: Base-Base interactions energy: -444.700 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.126 local terms energy: -156.858077 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -601.468333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745175 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.156 local terms energy: -161.321491 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -596.925617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276062 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.001 local terms energy: -163.265220 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -576.211684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.211684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407089 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.132 local terms energy: -147.243542 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -541.982626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567066 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -151.466 Base-Backbone interact. energy: -1.062 local terms energy: -143.425101 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -42.724 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -567.801726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.538363 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.007 local terms energy: -145.496746 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -555.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.351130 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -162.562 Base-Backbone interact. energy: 1.667 local terms energy: -140.583195 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.125 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -557.326060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.326060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841412 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.001 local terms energy: -132.195061 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -627.549467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.549467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.639527 (E_RNA) where: Base-Base interactions energy: -464.346 where: short stacking energy: -179.859 Base-Backbone interact. energy: -0.001 local terms energy: -163.331682 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -594.644229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906637 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.000 local terms energy: -154.554930 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -49.130 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -605.773281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.964511 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.006 local terms energy: -163.068181 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -597.084889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614770 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -169.550 Base-Backbone interact. energy: 3.297 local terms energy: -158.250611 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.156 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -586.502229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005475 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -164.184 Base-Backbone interact. energy: 1.240 local terms energy: -159.687916 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -577.151332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.151332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791220 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.003 local terms energy: -153.502509 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -581.872339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.266647 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.005 local terms energy: -161.024002 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -528.456814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256314 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -149.827 Base-Backbone interact. energy: -1.731 local terms energy: -133.446820 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -38.456 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: 298 Temperature: 1.300000 Total energy: -577.021030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288854 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -158.580 Base-Backbone interact. energy: 0.647 local terms energy: -155.848617 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -549.205852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.205852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495181 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.003 local terms energy: -137.222224 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -46.996 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -614.338227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.338227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.633570 (E_RNA) where: Base-Base interactions energy: -448.689 where: short stacking energy: -175.058 Base-Backbone interact. energy: 0.307 local terms energy: -167.134884 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -605.073574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207161 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.001 local terms energy: -158.903978 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -611.678603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.678603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837127 (E_RNA) where: Base-Base interactions energy: -442.482 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.001 local terms energy: -169.354529 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -589.722179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.180539 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.018 local terms energy: -161.800523 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.111 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -593.917884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.917884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198591 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.001 local terms energy: -155.332261 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.726 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -579.466411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805417 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.002 local terms energy: -146.924998 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -575.101840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.396431 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.002 local terms energy: -147.540593 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -568.220445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987702 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.245 local terms energy: -153.946928 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.159 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -534.419142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.419142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390767 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -145.939 Base-Backbone interact. energy: 0.468 local terms energy: -142.482775 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -555.575094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768857 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.002 local terms energy: -138.175992 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -45.887 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -615.163544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.163544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.280537 (E_RNA) where: Base-Base interactions energy: -455.717 where: short stacking energy: -178.918 Base-Backbone interact. energy: -0.001 local terms energy: -159.562188 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -607.130017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209461 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.505048 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -602.706326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.083640 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.007 local terms energy: -164.779872 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.040 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -594.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750202 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.000 local terms energy: -166.226825 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -589.453189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016811 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.004 local terms energy: -158.696393 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -575.168635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.265169 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -145.974634 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -564.891052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165231 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.009 local terms energy: -138.725338 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -569.742692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940000 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.007 local terms energy: -145.826890 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.843 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -558.544045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.609261 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.219 local terms energy: -139.291438 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -45.715 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -521.235024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.235024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.945925 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -152.408 Base-Backbone interact. energy: 6.973 local terms energy: -127.708726 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.002 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -608.405486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.405486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484072 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.157 local terms energy: -159.516886 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.360 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.364757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773804 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.052 local terms energy: -158.645578 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -610.197102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.197102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341519 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -176.394 Base-Backbone interact. energy: -0.446 local terms energy: -162.656543 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.954 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -597.822607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031550 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.002 local terms energy: -152.078747 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.651 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: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -597.089071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.501696 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -158.569230 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -578.733071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.733071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800273 (E_RNA) where: Base-Base interactions energy: -437.098 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.000 local terms energy: -141.702165 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -582.490264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068873 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.046 local terms energy: -150.672269 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -550.494643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042876 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.136 local terms energy: -138.247601 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -50.944 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -564.292011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895712 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.239 local terms energy: -141.504506 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -49.585 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: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -487.792827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.226756 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.372 local terms energy: -127.100814 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.334560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.334560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.457978 (E_RNA) where: Base-Base interactions energy: -451.543 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.002 local terms energy: -159.913264 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.422805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606820 (E_RNA) where: Base-Base interactions energy: -449.817 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.158 local terms energy: -153.631326 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -596.817850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.033171 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.156 local terms energy: -160.101340 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.180 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -591.782358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.616173 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -175.819 Base-Backbone interact. energy: -0.009 local terms energy: -155.110125 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.040 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -575.960005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067622 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.016 local terms energy: -148.820196 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -579.396857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.396857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727544 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.158 local terms energy: -154.086072 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.326 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -576.197923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734012 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.002 local terms energy: -151.074884 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -576.038383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.038383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221381 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.244 local terms energy: -144.602093 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -51.253 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -513.296065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.125023 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -144.155 Base-Backbone interact. energy: 2.278 local terms energy: -125.159133 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -40.210 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -555.111810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507595 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.044 local terms energy: -144.963061 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -606.692676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.897451 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -175.413 Base-Backbone interact. energy: -0.137 local terms energy: -158.823634 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -603.478599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694842 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.001 local terms energy: -157.510321 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -598.895828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.895828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192886 (E_RNA) where: Base-Base interactions energy: -448.092 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.123 local terms energy: -150.977951 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -594.414734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.414734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592659 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.051 local terms energy: -161.618024 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -586.021712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.021712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.299810 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.042 local terms energy: -155.430650 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.225 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -586.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173299 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.011 local terms energy: -153.356066 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.730 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -575.864719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049604 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.123 local terms energy: -152.026860 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -565.264857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429828 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.002 local terms energy: -141.971902 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -47.511 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -518.050327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.050327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.346386 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -139.540 Base-Backbone interact. energy: 0.866 local terms energy: -124.808178 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -39.223 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -554.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.705508 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.162 local terms energy: -148.775247 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.233 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -612.430915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570250 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -177.340 Base-Backbone interact. energy: -0.005 local terms energy: -162.221343 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -600.918457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.216936 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.123 local terms energy: -154.300427 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.039 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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -601.368303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.474811 (E_RNA) where: Base-Base interactions energy: -444.748 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.002 local terms energy: -156.724985 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.013 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -592.418123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485491 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.005 local terms energy: -151.616431 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -586.992460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324550 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.004 local terms energy: -158.054131 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -51.551 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -578.332689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924812 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.001 local terms energy: -147.874171 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -571.467363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056472 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.006 local terms energy: -143.696781 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.381831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.381831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.927158 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.009 local terms energy: -142.142308 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.844 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -555.413752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596005 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.012 local terms energy: -138.154146 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -48.895 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -508.342457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546303 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -142.721 Base-Backbone interact. energy: 2.059 local terms energy: -120.536087 where: bonds (distance) C4'-P energy: -5.151 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.794859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.214490 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -169.414407 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -48.846 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -602.015922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148832 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.246 local terms energy: -161.804097 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.938 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: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -619.552494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.552494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.627448 (E_RNA) where: Base-Base interactions energy: -452.552 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.043 local terms energy: -167.032881 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -590.383075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.536303 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.002 local terms energy: -157.119860 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -592.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.617500 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.577 local terms energy: -163.115883 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -583.824484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060218 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.002 local terms energy: -154.160776 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.176 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: 305 Temperature: 1.200000 Total energy: -563.567783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453969 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.633 local terms energy: -142.027105 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -569.699415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.699415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055081 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.002 local terms energy: -148.086866 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.423 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: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -559.613860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344027 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.093 local terms energy: -139.060911 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -51.710 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -508.954128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.954128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.872278 (E_RNA) where: Base-Base interactions energy: -393.791 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.968 local terms energy: -115.113631 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.282617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.282617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.458937 (E_RNA) where: Base-Base interactions energy: -450.115 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.157 local terms energy: -160.187087 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -607.336434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533475 (E_RNA) where: Base-Base interactions energy: -451.261 where: short stacking energy: -176.228 Base-Backbone interact. energy: -0.122 local terms energy: -156.150312 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.587 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: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -616.584928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.584928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.936786 (E_RNA) where: Base-Base interactions energy: -448.909 where: short stacking energy: -180.548 Base-Backbone interact. energy: -0.001 local terms energy: -168.026199 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -594.110788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167182 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.157 local terms energy: -147.378275 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -591.844016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975768 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.630 local terms energy: -150.314356 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.629 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -590.058309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364455 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.003 local terms energy: -168.667642 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -572.981660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.981660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358549 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.002 local terms energy: -134.976437 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -565.321823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.321823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849519 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.001 local terms energy: -139.170535 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -550.963059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.963059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705808 (E_RNA) where: Base-Base interactions energy: -416.094 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.028 local terms energy: -135.583742 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -523.439670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.045987 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.514 local terms energy: -132.623857 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -613.940275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.246187 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -177.312 Base-Backbone interact. energy: -0.003 local terms energy: -166.189159 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -610.000001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.000001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.208107 (E_RNA) where: Base-Base interactions energy: -448.409 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.014 local terms energy: -161.785477 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -607.548737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775930 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -175.642 Base-Backbone interact. energy: -0.001 local terms energy: -160.011826 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -592.412673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542762 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.001 local terms energy: -151.549461 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -584.784256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.784256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.952218 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.300 local terms energy: -148.560377 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.846 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -570.590368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.590368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692473 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.410 local terms energy: -138.696201 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -589.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.236161 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.058 local terms energy: -151.198546 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.056 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -570.009848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401023 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.000 local terms energy: -142.075849 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -551.418656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831307 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -127.532134 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -522.496610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.496610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081868 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -151.183 Base-Backbone interact. energy: -1.225 local terms energy: -121.024021 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -619.214235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.214235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.313637 (E_RNA) where: Base-Base interactions energy: -451.247 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.044 local terms energy: -168.757790 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -607.325218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535308 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -178.864 Base-Backbone interact. energy: -0.002 local terms energy: -162.827493 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -600.728551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.728551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943380 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.166 local terms energy: -163.764649 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.741 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -588.176176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.255177 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.023110 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.731 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -583.909148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127826 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.247 local terms energy: -151.293922 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -580.977207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.977207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817328 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.003 local terms energy: -159.677732 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -579.229602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.546756 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.002 local terms energy: -156.590526 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -566.995723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108655 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.003 local terms energy: -143.302672 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -48.496 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -551.627844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391683 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.670 local terms energy: -150.722035 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -503.618648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.618648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.680606 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -151.634 Base-Backbone interact. energy: 0.290 local terms energy: -119.263700 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -612.617252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727426 (E_RNA) where: Base-Base interactions energy: -449.019 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.001 local terms energy: -164.392504 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -610.423138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000974 (E_RNA) where: Base-Base interactions energy: -447.112 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.002 local terms energy: -163.886883 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -603.530477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.530477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738861 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.006 local terms energy: -166.866450 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.701 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -597.574377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674379 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.002 local terms energy: -157.681319 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -583.714091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.956156 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.054 local terms energy: -152.679881 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -580.493547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.870040 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.592 local terms energy: -158.734855 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -587.361743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717008 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.281 local terms energy: -157.397080 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -571.228499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.228499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615227 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.003 local terms energy: -144.814573 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -52.117 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -557.451250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.879764 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.006 local terms energy: -140.966823 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -512.079240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.079240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.919555 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -146.975 Base-Backbone interact. energy: 0.051 local terms energy: -117.212244 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -617.506440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.506440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.596117 (E_RNA) where: Base-Base interactions energy: -451.043 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.240 local terms energy: -166.389461 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -604.780609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967988 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.013 local terms energy: -161.206726 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.715 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -601.633536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070031 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.001 local terms energy: -157.859635 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -48.097 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -597.140468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.140468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770994 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.007 local terms energy: -158.981815 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.313 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -578.055252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.408867 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.020 local terms energy: -152.799490 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -580.103248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.659925 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.002 local terms energy: -156.854328 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -575.918781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095036 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.002 local terms energy: -148.531313 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -573.862670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813541 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.588 local terms energy: -145.331920 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -560.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916044 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -161.579 Base-Backbone interact. energy: 0.194 local terms energy: -147.347109 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.204 (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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -510.475781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.475781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286879 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.381 local terms energy: -133.319298 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -614.144126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.144126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.326833 (E_RNA) where: Base-Base interactions energy: -452.580 where: short stacking energy: -177.843 Base-Backbone interact. energy: -0.245 local terms energy: -161.502298 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -607.918766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213360 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.000 local terms energy: -163.477675 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -49.033 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -609.240978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.240978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355276 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.156 local terms energy: -163.133006 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.335 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -588.714510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922449 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.020 local terms energy: -146.867715 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -45.958 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224040 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.004 local terms energy: -147.929203 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -586.089715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.089715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444444 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -167.146 Base-Backbone interact. energy: 0.381 local terms energy: -151.348508 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.582 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -570.116310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933349 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.001 local terms energy: -148.818902 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.763 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -583.616208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.897578 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.001 local terms energy: -147.100964 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -560.352080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747442 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.026 local terms energy: -138.147194 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -483.612713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.612713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.660945 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -132.976 Base-Backbone interact. energy: 3.035 local terms energy: -133.792140 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -615.901416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.901416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.354191 (E_RNA) where: Base-Base interactions energy: -449.330 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.000 local terms energy: -167.024092 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -52.422 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -602.028735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.247703 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.002 local terms energy: -161.557123 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.231 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -608.864157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.864157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946384 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.083 local terms energy: -166.649232 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -591.301237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411038 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.002 local terms energy: -149.036458 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -591.526107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.526107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758700 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.001 local terms energy: -161.083315 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -582.479033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682818 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.003 local terms energy: -149.657074 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -593.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277713 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -149.918112 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -580.541550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905336 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.041 local terms energy: -157.234471 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -556.047471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438453 (E_RNA) where: Base-Base interactions energy: -410.188 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.001 local terms energy: -146.249074 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -510.797602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.178437 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -125.746 Base-Backbone interact. energy: 0.449 local terms energy: -140.676307 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -618.712701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.712701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.884844 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.211 local terms energy: -172.494036 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.084 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: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -609.804190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.804190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.064644 (E_RNA) where: Base-Base interactions energy: -448.462 where: short stacking energy: -176.619 Base-Backbone interact. energy: -0.054 local terms energy: -161.548252 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.610278 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.001 local terms energy: -149.603541 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -594.930896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410178 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.079 local terms energy: -158.101200 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.338344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573190 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.289 local terms energy: -150.092953 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.427160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.427160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533562 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -160.585 Base-Backbone interact. energy: -1.083 local terms energy: -156.264483 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -571.122122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.583693 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -164.396 Base-Backbone interact. energy: 0.628 local terms energy: -139.114535 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -571.453451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677716 (E_RNA) where: Base-Base interactions energy: -427.142 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.001 local terms energy: -144.534772 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -48.830 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -553.696672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.696672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933080 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.097 local terms energy: -145.379224 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.582 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -481.556901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.556901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617790 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -133.580 Base-Backbone interact. energy: 5.933 local terms energy: -121.098994 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -617.247770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.247770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.401531 (E_RNA) where: Base-Base interactions energy: -453.908 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.002 local terms energy: -163.492180 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -609.406221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.406221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861525 (E_RNA) where: Base-Base interactions energy: -442.144 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -167.715854 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -49.054 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -603.640798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772201 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.016 local terms energy: -166.996009 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -592.557180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976375 (E_RNA) where: Base-Base interactions energy: -440.870 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.105411 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.497 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -585.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.176572 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.011 local terms energy: -153.337868 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -48.691 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -590.590852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.590852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808381 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.000 local terms energy: -160.248124 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -577.921746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194065 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.001 local terms energy: -151.842143 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -50.470 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -568.698529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982339 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.001 local terms energy: -138.555829 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -519.932666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.932666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655646 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -143.807 Base-Backbone interact. energy: 1.263 local terms energy: -130.043802 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -558.413060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758158 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.220 local terms energy: -142.755429 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -610.435071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777940 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.004 local terms energy: -164.626910 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -613.595557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.595557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029112 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -178.668 Base-Backbone interact. energy: -0.001 local terms energy: -164.275604 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.006 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -605.791328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918524 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.219 local terms energy: -160.771834 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -597.857492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.857492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099705 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.163 local terms energy: -162.841965 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.276407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522510 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.002 local terms energy: -145.867888 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -596.135150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199358 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.003 local terms energy: -160.278825 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -576.398805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864385 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.472824 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -522.338736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.338736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.974451 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -151.719 Base-Backbone interact. energy: 1.876 local terms energy: -130.373211 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -40.976 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -560.622885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945985 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.003 local terms energy: -138.702722 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -51.459 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -549.469551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011116 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.149 local terms energy: -136.319118 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -619.786352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.936101 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.002 local terms energy: -172.705583 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.819478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.819478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138480 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.157 local terms energy: -167.513370 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.310150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.359730 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.017 local terms energy: -157.740151 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -599.509790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029216 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.217 local terms energy: -157.702484 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -590.313093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768944 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -158.596400 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.407 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -581.588410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897297 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.022 local terms energy: -146.514468 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -578.164025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378088 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.001 local terms energy: -150.806223 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -509.333049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.333049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.958675 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -137.645 Base-Backbone interact. energy: -1.060 local terms energy: -126.658454 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -574.596404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949356 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.002 local terms energy: -151.131317 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.663 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: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -545.733877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.733877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208998 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.003 local terms energy: -140.910372 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -611.352674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.352674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.438696 (E_RNA) where: Base-Base interactions energy: -449.818 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.000 local terms energy: -161.619908 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -614.148827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.148827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.420191 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.006 local terms energy: -170.074684 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.271 (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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -599.381237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609864 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.001 local terms energy: -158.856393 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.748 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.580301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034912 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -152.922497 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -597.576123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.576123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786301 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.000 local terms energy: -151.490767 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -587.303575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453113 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.009 local terms energy: -155.013157 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -570.819925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899958 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.010 local terms energy: -139.027123 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -577.135065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276947 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -159.714214 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.087 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -501.233875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.233875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.388100 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -134.339 Base-Backbone interact. energy: -1.417 local terms energy: -123.402372 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -38.066 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -560.049081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.049081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655347 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.007 local terms energy: -142.121445 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -618.575814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.980588 (E_RNA) where: Base-Base interactions energy: -453.408 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.241 local terms energy: -165.331046 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -609.939184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352641 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.486 local terms energy: -166.059314 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -584.385037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.385037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709143 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.044 local terms energy: -155.774181 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -598.034112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243459 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.628743 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -592.238108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.238108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311108 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.158 local terms energy: -153.958524 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.073 (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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -589.987838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.987838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.359050 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.215 local terms energy: -157.397444 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -578.516020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287381 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.589 local terms energy: -157.033185 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -570.522082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111940 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -156.699 Base-Backbone interact. energy: 0.750 local terms energy: -151.382517 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -46.375 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -566.294285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480854 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.734 local terms energy: -139.459546 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -48.482 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -501.562131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.562131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.621222 (E_RNA) where: Base-Base interactions energy: -379.050 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.533 local terms energy: -123.037709 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -620.990573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.990573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.261159 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.002 local terms energy: -173.123749 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -51.841 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -593.308730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640810 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.004 local terms energy: -157.047535 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -598.519832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999845 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.001 local terms energy: -156.255807 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.743 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.583359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990973 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.003 local terms energy: -152.006986 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -593.019075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162390 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.240 local terms energy: -157.776952 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -583.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893554 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.015 local terms energy: -145.154259 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -50.286 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -603.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.498292 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.412 local terms energy: -163.839470 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -52.002 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -563.123956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494118 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.043 local terms energy: -144.698768 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -549.932475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.932475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671171 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.694 local terms energy: -145.091881 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -493.151036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.151036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.719098 (E_RNA) where: Base-Base interactions energy: -367.161 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.789 local terms energy: -125.768988 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.261 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.291543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.291543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.506264 (E_RNA) where: Base-Base interactions energy: -448.074 where: short stacking energy: -178.436 Base-Backbone interact. energy: -0.291 local terms energy: -163.140314 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.752 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: 320 Temperature: 0.950000 Total energy: -619.411139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.411139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.539554 (E_RNA) where: Base-Base interactions energy: -455.499 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.001 local terms energy: -164.039357 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.374 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -599.698325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024868 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.156 local terms energy: -162.694503 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.327 (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: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -598.888564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908980 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.005 local terms energy: -163.703006 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.356 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -597.829312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.986819 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -166.948514 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.522 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -573.885003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200374 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.599 local terms energy: -146.588006 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -580.557211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.557211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806187 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.001 local terms energy: -147.945191 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -561.821004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366509 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.002 local terms energy: -139.864386 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -45.625 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -507.031763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263141 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -139.982 Base-Backbone interact. energy: -1.183 local terms energy: -127.128817 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -37.265 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -532.874449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.253504 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.003 local terms energy: -136.927286 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -45.429 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -616.776146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.776146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.257518 (E_RNA) where: Base-Base interactions energy: -450.225 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.123 local terms energy: -166.909980 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -47.672 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.396287 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -157.917526 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -599.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660231 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.245 local terms energy: -165.736224 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -591.056450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354038 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.127 local terms energy: -149.804368 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -591.216376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472207 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.587 local terms energy: -160.687558 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -48.983 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.369971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856663 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.003 local terms energy: -147.905927 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.566 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -565.482589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.482589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886705 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.004 local terms energy: -140.756780 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -548.519494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981999 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.001 local terms energy: -138.851070 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -47.631 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -509.820694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.820694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.210157 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.379 local terms energy: -128.854616 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -537.644254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.027558 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.150 local terms energy: -138.443996 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -44.667 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -613.508883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.508883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.660411 (E_RNA) where: Base-Base interactions energy: -456.331 where: short stacking energy: -177.029 Base-Backbone interact. energy: -0.002 local terms energy: -157.327753 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -613.883826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.883826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251466 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.000 local terms energy: -171.512741 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -605.669399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.669399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.188591 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -176.486 Base-Backbone interact. energy: -0.015 local terms energy: -157.913514 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.204 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -593.898093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320867 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.224 local terms energy: -150.710984 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -599.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057073 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.157 local terms energy: -161.992035 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -581.054684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069188 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.122 local terms energy: -157.256217 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -565.033761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229993 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.006 local terms energy: -132.380473 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -563.559879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708340 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.297 local terms energy: -135.336789 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -47.404 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -558.328881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957425 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.217 local terms energy: -133.705458 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -45.066 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -472.882886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.882886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.834626 (E_RNA) where: Base-Base interactions energy: -353.086 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.456 local terms energy: -126.292784 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.897115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.897115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938448 (E_RNA) where: Base-Base interactions energy: -445.993 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.001 local terms energy: -163.435004 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -606.140230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.140230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.325296 (E_RNA) where: Base-Base interactions energy: -445.744 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.003 local terms energy: -162.866449 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -600.428437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.252698 (E_RNA) where: Base-Base interactions energy: -447.625 where: short stacking energy: -178.072 Base-Backbone interact. energy: -0.004 local terms energy: -153.623630 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.341738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532744 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.126 local terms energy: -148.555874 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -592.201773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467486 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.001 local terms energy: -154.226929 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -579.431853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.431853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586627 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.002 local terms energy: -147.799238 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -49.791 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -575.695373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410944 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.004 local terms energy: -155.319459 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.691 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -559.882423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985899 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.000 local terms energy: -140.732618 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.475 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: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -563.795510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.541371 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.001 local terms energy: -155.717512 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.199 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -472.010878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.010878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.701444 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -128.987 Base-Backbone interact. energy: 0.983 local terms energy: -110.478613 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -34.740 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: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -611.422214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.422214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.445739 (E_RNA) where: Base-Base interactions energy: -453.236 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.289 local terms energy: -158.008384 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -606.166972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838740 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -176.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.395580 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.661 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.358129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850586 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.004 local terms energy: -150.364767 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -597.666639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.666639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762636 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.002 local terms energy: -161.237771 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -600.759273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081505 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.003 local terms energy: -157.986127 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -573.174547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663944 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -134.977231 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -559.594769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905300 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.712 local terms energy: -134.016312 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -571.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957412 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.001 local terms energy: -155.618704 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.215 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: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -556.932862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.932862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341053 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -144.629088 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.312 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -489.384782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.384782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654878 (E_RNA) where: Base-Base interactions energy: -364.884 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.182 local terms energy: -125.588669 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -613.639354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.056858 (E_RNA) where: Base-Base interactions energy: -449.619 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.041 local terms energy: -164.396767 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.259731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591546 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.591 local terms energy: -162.128374 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -601.523563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.523563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.649188 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.001 local terms energy: -157.748308 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -587.401378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.806202 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.660443 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -598.837290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967957 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.239 local terms energy: -155.088680 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -46.682 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: 325 Temperature: 1.150000 Total energy: -582.122922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242048 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.109671 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -48.899 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.843731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.843731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115751 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.213 local terms energy: -141.727638 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -47.056 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: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -569.279515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874749 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.001 local terms energy: -150.714163 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -549.510729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888553 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.042 local terms energy: -136.919120 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -46.289 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -493.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857704 (E_RNA) where: Base-Base interactions energy: -368.918 where: short stacking energy: -134.690 Base-Backbone interact. energy: 5.799 local terms energy: -130.738520 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -613.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.174051 (E_RNA) where: Base-Base interactions energy: -450.317 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.240 local terms energy: -163.616665 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.903394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083260 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.001 local terms energy: -161.611741 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -50.207 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -595.744652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920144 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.159 local terms energy: -162.978793 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.065 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: 326 Temperature: 1.050000 Total energy: -598.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233145 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.004 local terms energy: -160.234301 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -587.019974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.019974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467345 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.212 local terms energy: -153.746983 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.396 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.559161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859130 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.006 local terms energy: -144.459496 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -569.195982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670204 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.004 local terms energy: -138.558363 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -565.214549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664776 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.015 local terms energy: -147.165246 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -46.162 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -560.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789798 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.022 local terms energy: -142.313402 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -490.922805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.922805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.443412 (E_RNA) where: Base-Base interactions energy: -374.043 where: short stacking energy: -136.737 Base-Backbone interact. energy: 1.742 local terms energy: -120.142636 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -612.427845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.698584 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -174.784 Base-Backbone interact. energy: -0.173 local terms energy: -171.245446 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -604.193566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397330 (E_RNA) where: Base-Base interactions energy: -450.662 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -153.734116 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -609.386727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.386727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640547 (E_RNA) where: Base-Base interactions energy: -452.703 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.003 local terms energy: -157.112414 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -593.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122786 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.041 local terms energy: -151.483650 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -51.556 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: 327 Temperature: 1.100000 Total energy: -586.833701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158868 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.001 local terms energy: -154.128691 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -579.968984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268104 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.065 local terms energy: -154.010333 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -579.423254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983869 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.312 local terms energy: -152.154291 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.973 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -573.854975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090819 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.005 local terms energy: -148.911029 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.406 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -554.679240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.679240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018808 (E_RNA) where: Base-Base interactions energy: -416.037 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.024 local terms energy: -138.958242 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -44.784 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -504.638895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.705534 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -142.230 Base-Backbone interact. energy: 3.392 local terms energy: -126.877242 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -603.621266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.621266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.850288 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -171.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.659713 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -608.069187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.228061 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.001 local terms energy: -161.085105 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -606.411194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.644657 (E_RNA) where: Base-Base interactions energy: -447.430 where: short stacking energy: -175.469 Base-Backbone interact. energy: -0.001 local terms energy: -159.214005 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -599.749800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121058 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.002 local terms energy: -157.240071 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -585.580647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786912 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.004 local terms energy: -151.700809 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.691 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: 328 Temperature: 1.150000 Total energy: -579.944395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.944395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354825 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.001 local terms energy: -146.262830 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -575.203312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748007 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.165 local terms energy: -153.527661 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -49.059 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -574.291016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.087568 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.073 local terms energy: -153.288095 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -557.981420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.981420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424700 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.004 local terms energy: -140.297475 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -48.399 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: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -499.592566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.592566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857491 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -136.176 Base-Backbone interact. energy: 2.091 local terms energy: -130.112199 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -610.277066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314844 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.000 local terms energy: -172.198738 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -610.902183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.902183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902183 (E_RNA) where: Base-Base interactions energy: -448.558 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.164 local terms energy: -162.180150 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -595.372908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488297 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.124 local terms energy: -158.137734 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -602.152375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.152375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.572089 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.166 local terms energy: -156.586563 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -590.721932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.721932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.926542 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.001 local terms energy: -155.620019 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -573.484162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842046 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.122 local terms energy: -153.636136 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -44.967 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -567.967920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.967920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.223980 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.001 local terms energy: -144.371216 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -565.236536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.236536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944804 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.059 local terms energy: -140.720440 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -561.409778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807745 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.314 local terms energy: -144.286420 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.834 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -493.680822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980440 (E_RNA) where: Base-Base interactions energy: -370.070 where: short stacking energy: -143.768 Base-Backbone interact. energy: 2.082 local terms energy: -127.992952 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -609.215245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.215245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.446228 (E_RNA) where: Base-Base interactions energy: -452.493 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.001 local terms energy: -156.952284 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.100 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: 330 Temperature: 0.950000 Total energy: -606.462361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732874 (E_RNA) where: Base-Base interactions energy: -452.511 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.075 local terms energy: -154.146833 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.206 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -606.937406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087417 (E_RNA) where: Base-Base interactions energy: -454.951 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.003 local terms energy: -152.133149 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -597.691498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975698 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.000 local terms energy: -166.498372 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -583.281583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.686705 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -170.322 Base-Backbone interact. energy: 1.265 local terms energy: -146.749551 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -579.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450566 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.002 local terms energy: -138.898424 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -574.927801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551847 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.001 local terms energy: -152.801128 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -570.327585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577720 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.005 local terms energy: -141.575016 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -497.716338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.205839 (E_RNA) where: Base-Base interactions energy: -377.510 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.464 local terms energy: -121.231510 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -542.986647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.172780 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.241 local terms energy: -131.343392 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -45.168 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -610.503661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.503661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601202 (E_RNA) where: Base-Base interactions energy: -440.143 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.024 local terms energy: -170.434601 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.620697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915912 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -161.747874 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.361 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: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -596.728755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165240 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.000 local terms energy: -158.373854 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.112 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -583.486048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923039 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.001 local terms energy: -152.139725 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -584.325885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671356 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.157 local terms energy: -153.538969 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -580.473778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587936 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.635 local terms energy: -152.701957 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -578.786082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239833 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.019 local terms energy: -139.800857 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -572.825307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953952 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.010 local terms energy: -146.327388 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -519.605094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.605094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.397910 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.788 local terms energy: -138.093595 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -42.011 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -540.948985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263307 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -151.295 Base-Backbone interact. energy: 0.191 local terms energy: -129.002469 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -621.079988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.079988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.300390 (E_RNA) where: Base-Base interactions energy: -445.861 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.253 local terms energy: -175.186309 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -52.579 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -610.335674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519147 (E_RNA) where: Base-Base interactions energy: -451.558 where: short stacking energy: -178.382 Base-Backbone interact. energy: -0.001 local terms energy: -158.960647 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.722988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808022 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.000 local terms energy: -152.433771 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -598.858926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141466 (E_RNA) where: Base-Base interactions energy: -441.519 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.001 local terms energy: -157.621762 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -581.787887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.787887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460677 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.001 local terms energy: -151.471623 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.266839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516245 (E_RNA) where: Base-Base interactions energy: -435.150 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.576 local terms energy: -143.790192 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.787 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: 332 Temperature: 1.200000 Total energy: -582.035056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645352 (E_RNA) where: Base-Base interactions energy: -428.807 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.003 local terms energy: -153.835628 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.454 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: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -557.769120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.223157 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.015 local terms energy: -146.611480 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -49.587 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: 332 Temperature: 1.300000 Total energy: -557.249994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.761911 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.122 local terms energy: -145.358569 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -503.339390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.339390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.582165 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -146.050 Base-Backbone interact. energy: 3.980 local terms energy: -121.983240 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 1.243 (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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -614.170682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.170682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.684371 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.184 local terms energy: -166.669173 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.071 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -610.802834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.802834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220640 (E_RNA) where: Base-Base interactions energy: -450.559 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.004 local terms energy: -160.657483 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.392 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -600.209210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377631 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.003 local terms energy: -161.064840 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.659755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093477 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.211 local terms energy: -154.014065 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -592.564067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884526 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.240 local terms energy: -164.777421 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -575.744195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.344079 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.002 local terms energy: -158.950755 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -52.040 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: 333 Temperature: 1.200000 Total energy: -585.147213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461088 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -148.821284 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -571.798563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214578 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.152 local terms energy: -147.585946 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -49.945 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -541.848329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.848329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.002150 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.001 local terms energy: -129.108205 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -501.705804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.269450 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -143.565 Base-Backbone interact. energy: 2.673 local terms energy: -134.418110 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 3.564 (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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.203853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.203853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.403545 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.000 local terms energy: -169.762630 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -607.799932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862009 (E_RNA) where: Base-Base interactions energy: -446.989 where: short stacking energy: -174.393 Base-Backbone interact. energy: -0.290 local terms energy: -160.582784 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -599.225989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.400282 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.000 local terms energy: -164.474122 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -597.939155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223569 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.281 local terms energy: -156.807448 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -587.700481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067976 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.000 local terms energy: -165.116808 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -589.649358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.946160 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.001 local terms energy: -152.116314 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -576.857154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002357 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.001 local terms energy: -150.950893 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -564.531879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.531879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886224 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.296 local terms energy: -134.064995 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -496.651852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.651852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.734518 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.196 local terms energy: -127.253458 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.104 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -549.180776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.582548 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.418 local terms energy: -140.544022 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.718 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: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -622.090150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.090150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.250156 (E_RNA) where: Base-Base interactions energy: -455.952 where: short stacking energy: -176.255 Base-Backbone interact. energy: -0.006 local terms energy: -167.077808 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -598.166489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709756 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.001 local terms energy: -156.749949 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -601.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437192 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.043 local terms energy: -161.225504 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -596.740361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.740361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.944689 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.158 local terms energy: -163.279368 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.233 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: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -599.304934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543735 (E_RNA) where: Base-Base interactions energy: -435.385 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.002 local terms energy: -164.156989 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.603 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -590.253666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478770 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.002 local terms energy: -167.513158 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -47.777 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -574.225225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.682422 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.001 local terms energy: -147.291530 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -574.910888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154984 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.001 local terms energy: -145.194961 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -505.352200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.352200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.080473 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.702 local terms energy: -134.433895 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -549.465302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076509 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.056 local terms energy: -137.335409 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -49.242 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: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -623.244415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.244415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.387051 (E_RNA) where: Base-Base interactions energy: -456.688 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.051 local terms energy: -167.769179 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.401094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698389 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.003 local terms energy: -156.901347 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -596.997495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227980 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.001 local terms energy: -158.131964 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.281 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: 336 Temperature: 1.050000 Total energy: -595.663261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896834 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.001 local terms energy: -158.573767 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -589.871679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060732 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.001 local terms energy: -154.793198 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -580.491898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901542 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.007 local terms energy: -155.957140 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.180675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436958 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.176 local terms energy: -139.760726 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -555.997084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562431 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.578 local terms energy: -135.422359 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -556.665378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.665378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044344 (E_RNA) where: Base-Base interactions energy: -408.736 where: short stacking energy: -148.600 Base-Backbone interact. energy: 0.385 local terms energy: -148.694193 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -49.176 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -502.936784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.936784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.496520 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -137.068 Base-Backbone interact. energy: 1.098 local terms energy: -124.463541 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -38.910 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -617.892986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.913657 (E_RNA) where: Base-Base interactions energy: -455.494 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.005 local terms energy: -163.460424 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -607.402564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.597922 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.041 local terms energy: -160.938097 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -589.055861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252856 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.000 local terms energy: -148.606849 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -601.500995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671418 (E_RNA) where: Base-Base interactions energy: -447.064 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.002 local terms energy: -155.363774 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.215573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.215573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527154 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.001 local terms energy: -141.934475 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -572.454562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.454562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688825 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.001 local terms energy: -148.000838 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.361 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -578.926986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202483 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.000 local terms energy: -153.310685 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -565.302137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.457639 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.014 local terms energy: -145.251894 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.523 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -558.797568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087611 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.212 local terms energy: -148.051690 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -511.745362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.745362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178443 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -146.086 Base-Backbone interact. energy: 2.306 local terms energy: -132.103777 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -617.132971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.536727 (E_RNA) where: Base-Base interactions energy: -452.970 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.001 local terms energy: -164.566142 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.202 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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -611.372619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.372619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.550267 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.123 local terms energy: -163.235373 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -604.222025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433931 (E_RNA) where: Base-Base interactions energy: -451.256 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.002 local terms energy: -153.176528 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -583.268784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434971 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.075 local terms energy: -151.018855 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -598.332076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493386 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.001 local terms energy: -152.154866 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.170 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -582.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500457 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.001 local terms energy: -149.259963 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -583.424206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644465 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.594 local terms energy: -150.366227 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -576.786874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138250 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.002 local terms energy: -143.175922 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -48.863 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -546.557986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720003 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.001 local terms energy: -140.209427 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -491.059865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.051936 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -148.092 Base-Backbone interact. energy: 5.375 local terms energy: -110.225196 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -38.408 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: 339 Temperature: 0.900000 Total energy: -615.656985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.656985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.757844 (E_RNA) where: Base-Base interactions energy: -456.148 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.001 local terms energy: -159.609354 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -609.669574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.669574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829965 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -173.870744 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -49.565 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: 339 Temperature: 1.000000 Total energy: -611.588483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775775 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.001 local terms energy: -168.961271 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.624417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873809 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.216 local terms energy: -148.794790 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -585.645277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345214 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.002 local terms energy: -156.692117 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.448 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -590.880504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985094 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.007 local terms energy: -151.059838 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.772 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: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -571.452104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618611 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.050 local terms energy: -147.128999 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -570.307324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454677 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.166 local terms energy: -144.926235 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -565.156577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703453 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.001 local terms energy: -146.808844 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -502.162095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.162095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194202 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.197 local terms energy: -133.214527 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -617.019214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.019214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.324801 (E_RNA) where: Base-Base interactions energy: -449.641 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.005 local terms energy: -167.900710 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -603.609819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774852 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.047 local terms energy: -165.010251 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -604.224266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526333 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.000 local terms energy: -167.905480 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -592.735540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175652 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.212 local terms energy: -156.244534 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -593.349671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563820 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.002 local terms energy: -159.513654 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -577.028859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.028859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443740 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.010 local terms energy: -149.802540 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -51.071 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -561.572788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049913 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.290 local terms energy: -142.076974 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -47.102 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -565.495760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.495760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050792 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.002 local terms energy: -135.136619 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.259 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -561.629712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696974 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.003 local terms energy: -145.952504 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -487.496865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.496865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970208 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -138.618 Base-Backbone interact. energy: -0.113 local terms energy: -120.001031 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -616.907352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.907352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.968169 (E_RNA) where: Base-Base interactions energy: -452.914 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.082 local terms energy: -163.972276 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -602.673142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077164 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.165 local terms energy: -162.027602 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -603.195306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825061 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.212 local terms energy: -162.212149 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.409 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: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -588.510914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.510914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967109 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.081 local terms energy: -157.098746 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -590.232600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733907 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.217 local terms energy: -159.919871 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -52.274 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -576.950581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227611 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.043 local terms energy: -147.504473 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -569.291173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786858 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.157 local terms energy: -146.777780 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -562.785571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841833 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.335 local terms energy: -149.947366 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -47.839 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -561.332768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671989 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.005 local terms energy: -135.330935 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -49.692 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -493.856950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.856950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.672502 (E_RNA) where: Base-Base interactions energy: -378.267 where: short stacking energy: -137.980 Base-Backbone interact. energy: 0.887 local terms energy: -117.449404 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -619.021303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.021303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.260103 (E_RNA) where: Base-Base interactions energy: -460.227 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.001 local terms energy: -159.032368 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.932 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -606.157978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288815 (E_RNA) where: Base-Base interactions energy: -449.261 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.005 local terms energy: -157.748742 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -607.450054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.782728 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.003 local terms energy: -155.144911 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.668 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -592.154308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.154308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560847 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.044 local terms energy: -154.781292 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.491 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: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -582.534883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812106 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.002 local terms energy: -150.170118 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -588.182496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.509095 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.122 local terms energy: -146.322246 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -580.879859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.879859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085925 (E_RNA) where: Base-Base interactions energy: -434.031 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.041 local terms energy: -147.013557 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.132 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -558.732152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.170327 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.263 local terms energy: -134.932717 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -550.330008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136394 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.002 local terms energy: -146.521278 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.342 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -489.029270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.029270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.858654 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -142.557 Base-Backbone interact. energy: -1.219 local terms energy: -118.010038 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.363700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.363700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.453390 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.041 local terms energy: -164.301487 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -605.651731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825000 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.239 local terms energy: -160.509384 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -603.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891425 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.156 local terms energy: -163.821877 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -599.779840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090701 (E_RNA) where: Base-Base interactions energy: -445.820 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.000 local terms energy: -154.270615 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -50.062 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -581.620265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.744687 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.175 local terms energy: -141.931084 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.902 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -584.320642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985430 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.051 local terms energy: -161.790841 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -576.793060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005355 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.000 local terms energy: -148.832718 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -564.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037924 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.293 local terms energy: -141.231614 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -554.119659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361160 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.002 local terms energy: -133.237438 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -46.997 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -503.128303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.128303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.641654 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.670 local terms energy: -129.810270 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -617.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.877224 (E_RNA) where: Base-Base interactions energy: -446.569 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.156 local terms energy: -171.152739 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.020 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -609.467889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.467889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640739 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.006 local terms energy: -172.472791 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -51.565 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: -601.340794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364214 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.002 local terms energy: -162.362171 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -592.138837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458586 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.239 local terms energy: -156.615728 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -599.133287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403206 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.169 local terms energy: -156.342433 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.491 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -580.352064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506947 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.042 local terms energy: -155.918390 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.930 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -577.013954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360350 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.007 local terms energy: -152.013028 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -571.280209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.530956 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.005 local terms energy: -143.141780 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -543.244966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342489 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.004 local terms energy: -133.251719 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.084 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -508.263856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.738677 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -144.030 Base-Backbone interact. energy: 2.641 local terms energy: -113.055233 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -615.290374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.290374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418913 (E_RNA) where: Base-Base interactions energy: -451.813 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.343 local terms energy: -163.262181 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.518 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -601.336867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483978 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.041 local terms energy: -158.488192 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -597.159527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.159527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329286 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.122 local terms energy: -155.741574 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -595.662211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831942 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.000 local terms energy: -157.811134 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -603.597927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863274 (E_RNA) where: Base-Base interactions energy: -447.095 where: short stacking energy: -175.646 Base-Backbone interact. energy: -0.001 local terms energy: -156.767812 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -576.279078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.279078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.482157 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.001 local terms energy: -146.023592 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.043 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: 345 Temperature: 1.200000 Total energy: -576.205249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.205249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451140 (E_RNA) where: Base-Base interactions energy: -443.620 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.001 local terms energy: -132.829345 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -545.676621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.676621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125972 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.006 local terms energy: -125.478761 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -569.764127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115057 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.132 local terms energy: -155.038095 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -47.374 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -511.200247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.356288 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -145.749 Base-Backbone interact. energy: 1.921 local terms energy: -128.608111 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -612.663406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.663406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.836932 (E_RNA) where: Base-Base interactions energy: -443.675 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.001 local terms energy: -171.288627 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -607.808657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.808657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046234 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -175.857 Base-Backbone interact. energy: -0.002 local terms energy: -163.545215 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -605.023772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162911 (E_RNA) where: Base-Base interactions energy: -447.600 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.004 local terms energy: -157.991520 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -592.971995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.971995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986171 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.588 local terms energy: -166.560499 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.572 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.662830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830870 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.005 local terms energy: -149.869396 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -597.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540339 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.004 local terms energy: -162.738575 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -572.210905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447999 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.007 local terms energy: -145.371765 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -560.273239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.592713 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.590 local terms energy: -138.112625 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -565.672054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.141968 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -160.417 Base-Backbone interact. energy: 0.468 local terms energy: -150.504916 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -46.733 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -517.599457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.599457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.133238 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.638 local terms energy: -121.219335 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -620.779103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.779103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.040997 (E_RNA) where: Base-Base interactions energy: -453.347 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.041 local terms energy: -167.652620 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -607.804033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880665 (E_RNA) where: Base-Base interactions energy: -447.654 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.297 local terms energy: -159.929235 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -594.838328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340617 (E_RNA) where: Base-Base interactions energy: -432.794 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -166.024633 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -598.123968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370639 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.282 local terms energy: -153.363832 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -593.806094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824258 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -171.933 Base-Backbone interact. energy: -0.001 local terms energy: -157.883013 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -583.094219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485496 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.001 local terms energy: -152.551651 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -579.676456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337042 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.221 local terms energy: -144.674001 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -559.514064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066240 (E_RNA) where: Base-Base interactions energy: -414.044 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.009 local terms energy: -146.013624 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -50.028 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -536.078892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.078892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899499 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.499 local terms energy: -132.252479 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -504.926647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.926647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.114009 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.598 local terms energy: -131.512371 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -617.473310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.473310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.853514 (E_RNA) where: Base-Base interactions energy: -447.022 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.529 local terms energy: -170.302678 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -608.719871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908281 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.004 local terms energy: -159.486994 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.664 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -609.079448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.079448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401169 (E_RNA) where: Base-Base interactions energy: -454.233 where: short stacking energy: -177.345 Base-Backbone interact. energy: -0.001 local terms energy: -155.167050 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.929984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.341933 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -171.164 Base-Backbone interact. energy: 0.624 local terms energy: -157.437144 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -591.662576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701032 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.123 local terms energy: -142.192816 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -51.297 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: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -580.387644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538005 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.006 local terms energy: -156.193949 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -570.667848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.667848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470724 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.004 local terms energy: -149.988591 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -560.044038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.327811 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -162.745 Base-Backbone interact. energy: 0.036 local terms energy: -144.853650 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -49.255 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -540.789380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.789380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192147 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.151 local terms energy: -126.073421 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -44.106 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -513.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.556162 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -144.805 Base-Backbone interact. energy: 2.221 local terms energy: -125.723445 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -619.438272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.438272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.506070 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.004 local terms energy: -173.094405 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -50.319 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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -609.432754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825692 (E_RNA) where: Base-Base interactions energy: -446.746 where: short stacking energy: -177.541 Base-Backbone interact. energy: -0.002 local terms energy: -163.077958 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -604.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.286629 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -163.174055 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.211 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -600.735045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869896 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.043 local terms energy: -153.210603 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.798 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -594.389008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615260 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.175 local terms energy: -170.828902 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -576.159915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318196 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.632 local terms energy: -140.689710 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.633 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: 349 Temperature: 1.200000 Total energy: -568.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207223 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.002 local terms energy: -147.823090 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -564.990232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.990232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534648 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.212 local terms energy: -135.930842 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -47.182 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -555.915268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402036 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.000 local terms energy: -132.560125 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -495.560890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.560890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.027003 (E_RNA) where: Base-Base interactions energy: -371.718 where: short stacking energy: -134.575 Base-Backbone interact. energy: 0.069 local terms energy: -126.020887 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -619.063965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.063965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.335349 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.211 local terms energy: -171.259697 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -49.295 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -615.248377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.248377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464090 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.783 local terms energy: -171.435352 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -607.040359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181815 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.002 local terms energy: -164.086776 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.615 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -578.910272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.910272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319471 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.745 local terms energy: -151.769279 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -591.661961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.822268 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.047 local terms energy: -152.459741 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -578.141384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331020 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.486 local terms energy: -152.373384 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.522186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742285 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.003 local terms energy: -139.267746 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -572.353212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838021 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.211 local terms energy: -154.413516 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -515.308728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.308728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537303 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.403 local terms energy: -134.874845 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 1.229 (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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -554.435986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661276 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.002 local terms energy: -145.423840 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -614.303895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.539252 (E_RNA) where: Base-Base interactions energy: -452.327 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.000 local terms energy: -164.525142 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -615.000335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.000335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.306004 (E_RNA) where: Base-Base interactions energy: -449.065 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.001 local terms energy: -166.240732 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -601.975595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152565 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.002 local terms energy: -163.368285 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.759 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: 351 Temperature: 1.050000 Total energy: -595.921104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252115 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.029 local terms energy: -157.755821 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -582.033778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321834 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.001 local terms energy: -156.688021 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -573.391713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737994 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.001 local terms energy: -148.568080 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -46.069 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -567.769334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.769334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724220 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.002 local terms energy: -142.958110 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -563.919101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458072 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.280 local terms energy: -151.291494 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -509.364685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.092751 (E_RNA) where: Base-Base interactions energy: -387.621 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.880 local terms energy: -125.046470 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -540.235463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.235463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538383 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.016 local terms energy: -133.885546 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -611.577886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687608 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.001 local terms energy: -167.549726 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.026 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -610.921152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.921152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.418440 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.240 local terms energy: -164.841504 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -607.119015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278830 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.000 local terms energy: -163.200027 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -591.792421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928908 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.001 local terms energy: -152.549024 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -50.279 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -580.969456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201231 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.268940 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.737 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -574.263482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920826 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.293 local terms energy: -148.786352 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -578.729859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.729859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012400 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.579 local terms energy: -155.879505 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -560.916609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252998 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.246 local terms energy: -142.578834 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -557.746688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.746688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443173 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.300 local terms energy: -140.144575 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -49.709 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -491.780595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.100638 (E_RNA) where: Base-Base interactions energy: -373.970 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.552 local terms energy: -120.358771 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -615.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.319506 (E_RNA) where: Base-Base interactions energy: -446.172 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -169.249305 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -604.108589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.108589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238035 (E_RNA) where: Base-Base interactions energy: -448.621 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.616032 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.115 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -609.165649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297351 (E_RNA) where: Base-Base interactions energy: -444.985 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.002 local terms energy: -164.796996 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -584.545300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794905 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.005 local terms energy: -149.460902 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -587.455838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747842 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.004 local terms energy: -151.031304 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -581.489371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624495 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.002 local terms energy: -142.606512 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -582.477706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786870 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.042 local terms energy: -151.332930 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -560.167300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652311 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.005 local terms energy: -139.257847 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -540.480607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985261 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.256 local terms energy: -129.090594 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -48.539 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -498.292281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.292281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.820186 (E_RNA) where: Base-Base interactions energy: -361.486 where: short stacking energy: -140.264 Base-Backbone interact. energy: 2.850 local terms energy: -141.183342 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -616.849022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.849022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.301540 (E_RNA) where: Base-Base interactions energy: -457.488 where: short stacking energy: -178.597 Base-Backbone interact. energy: -0.001 local terms energy: -159.948808 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -610.582664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801103 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.000 local terms energy: -165.485272 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -610.338935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.338935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488825 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.001 local terms energy: -160.552608 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -602.338203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.366172 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -174.559 Base-Backbone interact. energy: -0.042 local terms energy: -155.002881 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -51.410 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.886917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272163 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -167.475 Base-Backbone interact. energy: 0.473 local terms energy: -157.903184 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -586.674642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031629 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.041 local terms energy: -142.582836 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -579.593289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391435 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.123 local terms energy: -146.870941 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.688 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -561.626899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124041 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.003 local terms energy: -152.076135 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.572 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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -550.965486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.965486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.387384 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.011 local terms energy: -126.146985 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -496.223501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.223501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880551 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.410 local terms energy: -116.893146 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -616.563327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.563327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.650642 (E_RNA) where: Base-Base interactions energy: -454.089 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.056 local terms energy: -162.506522 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -608.943212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.943212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.120278 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.298 local terms energy: -165.606699 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -605.052341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504482 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.003 local terms energy: -163.343957 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.194 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -587.392814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817936 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.003 local terms energy: -142.195070 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -598.569425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.569425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790056 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.003 local terms energy: -167.198935 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -584.140715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.140715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431998 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.291 local terms energy: -146.267356 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -575.229792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365870 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.004 local terms energy: -140.936810 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -580.045606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.045606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606032 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.013 local terms energy: -155.065474 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -573.332853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.332853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162061 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.588 local terms energy: -148.657022 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -50.551 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -509.201198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.201198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.865296 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -147.674 Base-Backbone interact. energy: 0.093 local terms energy: -126.874300 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.853 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -617.325583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.325583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.723609 (E_RNA) where: Base-Base interactions energy: -455.597 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.041 local terms energy: -162.085720 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -49.470 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -603.040920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102426 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.376283 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -600.141374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385602 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.007 local terms energy: -160.858287 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -595.772467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.025739 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -151.997075 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -594.707169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062035 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.002 local terms energy: -160.951167 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -52.685 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: 356 Temperature: 1.150000 Total energy: -588.175185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350954 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.010 local terms energy: -144.819988 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -48.697 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -583.116569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289734 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.001 local terms energy: -151.136108 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -568.145651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342913 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.003 local terms energy: -146.694108 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -46.473 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -574.509502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049093 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.001 local terms energy: -142.784102 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -508.057752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.057752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789367 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.192 local terms energy: -139.340752 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -615.387346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.387346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.760820 (E_RNA) where: Base-Base interactions energy: -450.395 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.001 local terms energy: -165.364455 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -609.161446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.515022 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.589 local terms energy: -167.183543 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -599.740146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029654 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.675491 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -601.292110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477617 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.000 local terms energy: -165.924566 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -585.041683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.394845 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -158.564619 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.917 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: 357 Temperature: 1.150000 Total energy: -574.800666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.800666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258211 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.002 local terms energy: -148.320166 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -49.290 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -578.568648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825539 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.010 local terms energy: -151.854437 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -577.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700848 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -162.080 Base-Backbone interact. energy: 0.027 local terms energy: -137.604432 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -567.951599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468441 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.005 local terms energy: -143.651944 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -487.707276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807591 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -131.601 Base-Backbone interact. energy: 0.097 local terms energy: -126.804523 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -614.459563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.459563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.600372 (E_RNA) where: Base-Base interactions energy: -451.366 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.002 local terms energy: -165.172179 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -615.138502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.138502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.453469 (E_RNA) where: Base-Base interactions energy: -450.062 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.122 local terms energy: -165.269205 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -48.637 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -602.651654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.651654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964721 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.309 local terms energy: -165.267072 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -602.948249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039183 (E_RNA) where: Base-Base interactions energy: -452.127 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.259 local terms energy: -150.653669 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -50.590 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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -574.865754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376089 (E_RNA) where: Base-Base interactions energy: -421.849 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.239 local terms energy: -153.288001 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.942 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: 358 Temperature: 1.150000 Total energy: -579.578791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316753 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.127 local terms energy: -151.122659 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -572.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220815 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.042 local terms energy: -149.316967 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.210 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -559.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.058970 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.042 local terms energy: -142.445166 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -566.741043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422468 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.157 local terms energy: -145.853795 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -48.427 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: 358 Temperature: 1.350000 Total energy: -504.026001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.026001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.212821 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -145.702 Base-Backbone interact. energy: 6.678 local terms energy: -131.728684 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -617.590887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.590887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.740690 (E_RNA) where: Base-Base interactions energy: -452.077 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.124 local terms energy: -165.933711 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.855243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.279793 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.006 local terms energy: -170.835797 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -602.383111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678120 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.002 local terms energy: -165.728187 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.517 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -578.676298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.880071 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.001 local terms energy: -155.669420 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -45.997 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -591.771777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.771777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.142425 (E_RNA) where: Base-Base interactions energy: -446.748 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.596 local terms energy: -145.731502 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -585.360997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831954 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.160 local terms energy: -151.396515 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.957 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -580.804925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011701 (E_RNA) where: Base-Base interactions energy: -428.489 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -152.521811 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -569.533765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.533765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706497 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.004 local terms energy: -146.114870 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.847 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -556.289634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.683636 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.001 local terms energy: -138.006472 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -500.272744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.851889 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -139.180 Base-Backbone interact. energy: 1.492 local terms energy: -115.830215 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -619.129141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.129141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.902960 (E_RNA) where: Base-Base interactions energy: -445.700 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.011 local terms energy: -174.191511 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.919 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -607.850487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981565 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.329 local terms energy: -165.640268 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -589.733466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856231 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.871 local terms energy: -149.416403 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -586.529997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168964 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.011 local terms energy: -149.594384 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -583.831080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961014 (E_RNA) where: Base-Base interactions energy: -432.921 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.004 local terms energy: -151.035739 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -590.264434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561726 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.013 local terms energy: -156.544209 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -571.676822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628425 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.003 local terms energy: -154.647122 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.050 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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -570.747261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668643 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.239 local terms energy: -142.931443 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -546.259460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.004331 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.003 local terms energy: -134.676530 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -45.809 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -496.827657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.349629 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -131.766 Base-Backbone interact. energy: -1.130 local terms energy: -132.647033 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -611.079028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.079028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.315201 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.007 local terms energy: -171.115763 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -603.351866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551752 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.013 local terms energy: -158.758941 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -51.567 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -600.993764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254757 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -171.720 Base-Backbone interact. energy: 0.439 local terms energy: -158.455285 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -602.277758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596524 (E_RNA) where: Base-Base interactions energy: -446.250 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.344824 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.416 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -585.272084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447279 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.041 local terms energy: -158.798723 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -591.649948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113125 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.005 local terms energy: -159.486589 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -578.602564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182498 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.292 local terms energy: -158.765062 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -562.728067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.728067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.929154 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.126 local terms energy: -137.792351 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -563.297049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942664 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.000 local terms energy: -148.923345 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.968 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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -500.980425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.980425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.440372 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.595 local terms energy: -114.762035 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -618.247959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.247959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.550283 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.010 local terms energy: -176.529331 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -52.525 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: 362 Temperature: 0.950000 Total energy: -602.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859529 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.051 local terms energy: -158.665111 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.978435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978435 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.199 local terms energy: -157.795610 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -598.667112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287762 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.123 local terms energy: -160.734195 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -591.164921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744305 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -150.630242 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -51.000 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -586.754587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.876464 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.138 local terms energy: -154.498672 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -567.560841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018037 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.013 local terms energy: -142.667757 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -575.447092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.995657 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.002 local terms energy: -154.119259 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -559.760232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.760232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072086 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.005 local terms energy: -137.274686 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -47.667 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -508.547428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.547428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706864 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -135.191 Base-Backbone interact. energy: -0.780 local terms energy: -139.385004 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -616.508710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.508710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.718523 (E_RNA) where: Base-Base interactions energy: -451.681 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.000 local terms energy: -165.037108 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.873 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.065547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679435 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.002 local terms energy: -174.559513 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -591.949915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317193 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.001 local terms energy: -161.649448 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -594.384979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514170 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.042 local terms energy: -162.339275 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -594.701182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.701182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812045 (E_RNA) where: Base-Base interactions energy: -440.107 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.591 local terms energy: -154.113245 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -586.833885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514214 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.084 local terms energy: -147.807755 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -49.811 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -566.228311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750869 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.161 local terms energy: -144.032608 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -561.092285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.508775 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.002 local terms energy: -143.836320 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -564.872953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.198449 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.631 local terms energy: -148.370296 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -519.725352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731732 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -148.193 Base-Backbone interact. energy: 0.360 local terms energy: -136.152450 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.892571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062777 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.002 local terms energy: -169.476784 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.514 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -607.842530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.982138 (E_RNA) where: Base-Base interactions energy: -443.560 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.002 local terms energy: -164.419664 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.717 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -604.072792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133345 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.630649 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -51.913 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -601.229733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.229733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607285 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.023 local terms energy: -163.870476 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.688 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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -585.605030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.539246 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.006 local terms energy: -151.106727 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.060 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -586.377593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920016 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.002 local terms energy: -150.607688 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -569.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618997 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.047 local terms energy: -139.135360 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -563.404492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918721 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.003 local terms energy: -142.941021 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -47.119 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -569.955320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381813 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.587 local terms energy: -155.134106 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -483.618868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.618868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.942138 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.529 local terms energy: -126.572495 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -613.017618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.017618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.425087 (E_RNA) where: Base-Base interactions energy: -450.890 where: short stacking energy: -177.638 Base-Backbone interact. energy: -0.726 local terms energy: -161.809360 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.988 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: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -603.624435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.882588 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.044 local terms energy: -159.426536 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.502 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: 365 Temperature: 1.000000 Total energy: -614.181872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.181872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.565665 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.625 local terms energy: -167.797630 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -587.115768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418679 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.003 local terms energy: -144.213042 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -588.811218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391869 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.049 local terms energy: -153.790670 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.258883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.582395 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -168.064 Base-Backbone interact. energy: -1.038 local terms energy: -136.738943 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -573.160106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681468 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.394 local terms energy: -148.362387 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -565.613450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.613450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932650 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.003 local terms energy: -146.460878 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -572.292880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595298 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.001 local terms energy: -160.417507 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -504.638022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.912557 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -143.377 Base-Backbone interact. energy: 1.275 local terms energy: -124.472583 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -612.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815151 (E_RNA) where: Base-Base interactions energy: -450.754 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.001 local terms energy: -162.060605 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -606.752383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125036 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.622 local terms energy: -166.704367 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.107 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -602.180462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596494 (E_RNA) where: Base-Base interactions energy: -442.778 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.003 local terms energy: -160.949739 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -590.038617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188763 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.002 local terms energy: -152.285620 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -595.964539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074349 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.000 local terms energy: -157.210523 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -593.306265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201084 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.006 local terms energy: -151.215790 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -50.952 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -561.601082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829148 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.006 local terms energy: -146.894995 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -567.812871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695698 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -156.820 Base-Backbone interact. energy: 0.159 local terms energy: -150.304392 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -567.818635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924089 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.290 local terms energy: -148.959221 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.934 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -505.524430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.524430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.388029 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -138.524 Base-Backbone interact. energy: -1.066 local terms energy: -117.987163 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -611.001557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099028 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.000 local terms energy: -166.542593 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -610.762840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.082413 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.009 local terms energy: -167.003329 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.945 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: 367 Temperature: 1.000000 Total energy: -604.003108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172828 (E_RNA) where: Base-Base interactions energy: -446.641 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.531452 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.759 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: 367 Temperature: 1.050000 Total energy: -592.819086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015614 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.125 local terms energy: -158.909382 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -582.287017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550452 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.042 local terms energy: -152.696335 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -584.143636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.143636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619165 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.251 local terms energy: -158.758618 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -592.419512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772874 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.002 local terms energy: -156.742156 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -51.215 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -573.853647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.894034 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.002 local terms energy: -154.656750 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -564.077357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.077357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522704 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -161.749 Base-Backbone interact. energy: 1.081 local terms energy: -151.190623 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -51.794 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -503.451418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.451418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.283793 (E_RNA) where: Base-Base interactions energy: -366.652 where: short stacking energy: -135.581 Base-Backbone interact. energy: 1.414 local terms energy: -142.938083 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -612.223849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.223849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.397479 (E_RNA) where: Base-Base interactions energy: -444.383 where: short stacking energy: -175.295 Base-Backbone interact. energy: -0.138 local terms energy: -167.877066 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -611.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.605252 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.166 local terms energy: -166.745437 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -602.981553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.981553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.197406 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.212 local terms energy: -159.088298 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.072 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: 368 Temperature: 1.050000 Total energy: -597.049419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423737 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.123 local terms energy: -157.278981 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -586.626372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.626372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124882 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -168.556 Base-Backbone interact. energy: 0.815 local terms energy: -154.228969 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.478 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -571.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425724 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.454 local terms energy: -161.609174 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -574.480356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.480356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639328 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.326 local terms energy: -146.078383 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -569.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118910 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.241 local terms energy: -145.068028 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -47.636 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -555.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913817 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.158 local terms energy: -137.290206 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -507.998678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713562 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -144.888 Base-Backbone interact. energy: 2.129 local terms energy: -125.684217 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -38.949 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.761752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.761752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.014409 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.044 local terms energy: -161.802251 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.564 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: 369 Temperature: 0.950000 Total energy: -612.211197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.211197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344729 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.322 local terms energy: -160.892167 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.269898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.511612 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.000 local terms energy: -162.292769 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -52.301 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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -595.385191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837171 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.003 local terms energy: -159.231476 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.222 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -579.491664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622188 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.063 local terms energy: -139.977819 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -586.070711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469456 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.003 local terms energy: -149.576024 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -553.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.046868 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.010 local terms energy: -145.725602 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -43.031 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -573.147313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472608 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.003 local terms energy: -138.340981 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -569.092075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.092075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422538 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.661 local terms energy: -160.011685 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -500.431615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.431615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.583138 (E_RNA) where: Base-Base interactions energy: -382.028 where: short stacking energy: -133.348 Base-Backbone interact. energy: 5.307 local terms energy: -127.862728 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -613.039409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.039409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144983 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.002 local terms energy: -170.116961 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -607.975678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611971 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.001 local terms energy: -162.068388 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -599.423581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.423581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614443 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.225129 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -598.862802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.023174 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.001 local terms energy: -163.090348 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -581.716642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083530 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.002 local terms energy: -150.504401 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -580.282687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.282687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588711 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.032 local terms energy: -152.184714 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -575.597930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727515 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.625 local terms energy: -148.111754 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.848609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.848609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.185392 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.001 local terms energy: -137.559444 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -578.580982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878683 (E_RNA) where: Base-Base interactions energy: -435.193 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -144.513937 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -528.316967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.213975 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -151.191 Base-Backbone interact. energy: 1.747 local terms energy: -141.538749 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -614.941337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.147568 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.001 local terms energy: -169.066099 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.824765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.824765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931192 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.001 local terms energy: -166.435711 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517807 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.001 local terms energy: -161.309292 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -600.126369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.126369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.521388 (E_RNA) where: Base-Base interactions energy: -441.927 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.593169 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.581 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -596.258079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.258079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.518085 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.004 local terms energy: -153.093891 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -587.548094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869181 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.018 local terms energy: -157.238258 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.229 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -575.239284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.332547 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -166.337 Base-Backbone interact. energy: 1.791 local terms energy: -151.899184 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.721 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -557.208564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.208564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351996 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.003 local terms energy: -128.391995 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -551.534957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.893505 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.212 local terms energy: -140.816126 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -501.033849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.033849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.550246 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -140.761 Base-Backbone interact. energy: 0.131 local terms energy: -128.901207 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -611.547806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.547806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679531 (E_RNA) where: Base-Base interactions energy: -447.811 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.157 local terms energy: -163.711498 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.681817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.681817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952646 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.371 local terms energy: -163.864660 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -596.168599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662759 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.001 local terms energy: -152.430054 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.989 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -590.709017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317270 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.015 local terms energy: -160.727986 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.193 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -593.193418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690179 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.001 local terms energy: -155.511556 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -586.571382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639138 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.001 local terms energy: -152.958563 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -579.794701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.121559 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.001 local terms energy: -146.229643 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -566.377019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905008 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.012 local terms energy: -149.876227 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -570.509914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669555 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.001 local terms energy: -148.534277 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -45.912 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -489.552926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.552926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982593 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -142.627 Base-Backbone interact. energy: 0.663 local terms energy: -113.903723 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.430 (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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -619.128957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.128957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.245777 (E_RNA) where: Base-Base interactions energy: -450.863 where: short stacking energy: -177.395 Base-Backbone interact. energy: -0.001 local terms energy: -168.382612 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -611.289304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509785 (E_RNA) where: Base-Base interactions energy: -452.952 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.001 local terms energy: -158.557123 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.626 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -607.995570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.470813 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.004 local terms energy: -161.364953 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -598.281833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524063 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.005 local terms energy: -156.627402 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -591.442146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039315 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.696 local terms energy: -160.024580 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.011 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -581.978878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234408 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.020 local terms energy: -146.897225 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -577.592930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.592930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112782 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.006 local terms energy: -154.183590 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.615 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -568.841036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.841036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948958 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -147.355931 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -49.823 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -550.052211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.410105 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.003 local terms energy: -136.504567 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -480.030144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.564318 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -129.197 Base-Backbone interact. energy: 0.389 local terms energy: -117.146809 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.398768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.398768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382199 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.468 local terms energy: -169.441034 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -627.416163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.416163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.744661 (E_RNA) where: Base-Base interactions energy: -451.203 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.001 local terms energy: -176.540604 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -53.664 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: 374 Temperature: 1.000000 Total energy: -601.484464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497569 (E_RNA) where: Base-Base interactions energy: -443.707 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.002 local terms energy: -157.789504 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -598.047771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321823 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.041 local terms energy: -153.017594 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -579.031733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130902 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.015 local terms energy: -145.865706 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -590.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555310 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.281 local terms energy: -151.510408 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -581.957526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208968 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -165.558 Base-Backbone interact. energy: 1.584 local terms energy: -151.158972 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -570.024903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417026 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -140.709602 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -49.212 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -558.837145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065596 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.195 local terms energy: -137.331304 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -480.573781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.749463 (E_RNA) where: Base-Base interactions energy: -357.254 where: short stacking energy: -129.883 Base-Backbone interact. energy: 0.781 local terms energy: -126.571221 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -621.705305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.705305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.884873 (E_RNA) where: Base-Base interactions energy: -455.693 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.001 local terms energy: -166.190509 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -613.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338098 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.001 local terms energy: -170.774089 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -601.060003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.390601 (E_RNA) where: Base-Base interactions energy: -440.998 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.000 local terms energy: -160.391896 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -594.582918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.925037 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.005 local terms energy: -157.511970 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -588.865442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133012 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.174754 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -591.027223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.027223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.321691 (E_RNA) where: Base-Base interactions energy: -429.148 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.002 local terms energy: -162.172164 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -595.718751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019614 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.016 local terms energy: -159.933820 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.719 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -564.955953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.955953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179475 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.017 local terms energy: -144.417930 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -48.366 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -560.601790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742506 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.165 local terms energy: -151.235416 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -494.471525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.471525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573565 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -140.815 Base-Backbone interact. energy: 0.184 local terms energy: -122.012183 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.599993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.599993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.839728 (E_RNA) where: Base-Base interactions energy: -454.532 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.001 local terms energy: -161.307515 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632657 (E_RNA) where: Base-Base interactions energy: -451.195 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.001 local terms energy: -155.436940 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -616.338406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.630465 (E_RNA) where: Base-Base interactions energy: -450.526 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.001 local terms energy: -167.109742 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -595.764259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.764259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161635 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.213 local terms energy: -160.262060 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -579.271353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421906 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.002 local terms energy: -147.412790 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.317 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -576.973369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.973369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.402141 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.001 local terms energy: -145.597732 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -577.610336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.610336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802390 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.001 local terms energy: -150.107521 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -570.175472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.175472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368893 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.246 local terms energy: -147.446716 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.285 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -555.739453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916839 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.003 local terms energy: -135.815377 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -498.002374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.002374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.836346 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -140.894 Base-Backbone interact. energy: 5.016 local terms energy: -119.109885 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 1.834 (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: 377 Temperature: 0.900000 Total energy: -612.604210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.604210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.768549 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.000 local terms energy: -169.417059 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.438 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: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -615.481146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.481146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.959076 (E_RNA) where: Base-Base interactions energy: -451.264 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.003 local terms energy: -164.691320 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -49.038 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -604.204195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388313 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.001 local terms energy: -158.646406 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -52.119 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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -589.534736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824442 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.041 local terms energy: -157.852050 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.684 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -588.980300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198775 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.005 local terms energy: -151.665750 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -576.771375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.771375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992161 (E_RNA) where: Base-Base interactions energy: -428.121 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.010 local terms energy: -148.860896 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.431 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -578.756317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091883 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -146.834930 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -560.618577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.618577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935524 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.001 local terms energy: -144.301165 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -45.638 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -565.089697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717447 (E_RNA) where: Base-Base interactions energy: -422.900 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.054 local terms energy: -142.763189 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -48.839 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: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -509.346903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.346903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.214338 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -145.832 Base-Backbone interact. energy: 2.332 local terms energy: -121.900173 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -613.422205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659984 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.042 local terms energy: -165.829070 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.607 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.167600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.167600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.236046 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.001 local terms energy: -165.437973 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -613.340879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.340879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640945 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.001 local terms energy: -170.490238 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -597.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812967 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.002 local terms energy: -153.418909 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -588.853208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293072 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.047 local terms energy: -156.518029 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -584.890930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.890930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361084 (E_RNA) where: Base-Base interactions energy: -432.107 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -153.828646 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -573.400966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806535 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.002 local terms energy: -143.596279 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -559.254587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.254587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.658465 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.003 local terms energy: -145.021291 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -565.868523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538241 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.003 local terms energy: -151.132152 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -48.765 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -503.813282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.813282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.493748 (E_RNA) where: Base-Base interactions energy: -375.563 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.167 local terms energy: -130.764212 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 2.680 (S_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: 379 Temperature: 0.900000 Total energy: -617.973772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.973772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.112719 (E_RNA) where: Base-Base interactions energy: -447.937 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.000 local terms energy: -170.175674 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -52.177 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.524897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.524897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820826 (E_RNA) where: Base-Base interactions energy: -442.848 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.002 local terms energy: -162.970713 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.151 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: 379 Temperature: 1.000000 Total energy: -597.924754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.924754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180045 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.045 local terms energy: -157.226834 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -594.617177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794498 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.074 local terms energy: -156.066720 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -601.871954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.871954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.186236 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.003 local terms energy: -161.456939 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.454 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: 379 Temperature: 1.150000 Total energy: -563.945883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.945883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073807 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.005 local terms energy: -137.403430 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -576.154340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640789 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.000 local terms energy: -156.545605 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -565.230292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484239 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.216 local terms energy: -138.399230 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -572.181843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450036 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.282 local terms energy: -143.416456 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -507.844987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.844987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155412 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -137.221 Base-Backbone interact. energy: 1.338 local terms energy: -139.972960 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -616.821155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.821155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.920890 (E_RNA) where: Base-Base interactions energy: -455.380 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.075 local terms energy: -161.466365 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.656 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: 380 Temperature: 0.950000 Total energy: -617.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994124 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.157 local terms energy: -162.999854 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.645 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -600.090056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456819 (E_RNA) where: Base-Base interactions energy: -450.428 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -150.027751 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -599.092421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375635 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -169.114 Base-Backbone interact. energy: 0.322 local terms energy: -166.649140 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.283 (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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -572.967827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122786 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.001 local terms energy: -138.135551 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -579.364111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774407 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.050 local terms energy: -143.030491 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -579.918849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.918849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370623 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.000 local terms energy: -153.128567 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.425 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -575.908133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.908133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.328052 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.000 local terms energy: -154.799769 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -565.967108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533495 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.005 local terms energy: -145.693706 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.495 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -498.588924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298964 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -146.646 Base-Backbone interact. energy: 0.937 local terms energy: -124.329343 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -617.052629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.052629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.300477 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.000 local terms energy: -167.108463 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.815 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -606.861196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007342 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -169.111195 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -599.296902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.384479 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -156.807497 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.674971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115575 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.150 local terms energy: -151.022676 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.402 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -589.075933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527928 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -166.877 Base-Backbone interact. energy: 1.706 local terms energy: -162.259841 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -598.981716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113159 (E_RNA) where: Base-Base interactions energy: -446.681 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.003 local terms energy: -152.429461 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -573.947727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727521 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.160 local terms energy: -143.973240 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -570.854286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088499 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.007 local terms energy: -147.158392 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -562.383503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693666 (E_RNA) where: Base-Base interactions energy: -406.222 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.000 local terms energy: -156.675095 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -513.720152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.720152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943984 (E_RNA) where: Base-Base interactions energy: -391.138 where: short stacking energy: -144.276 Base-Backbone interact. energy: 2.516 local terms energy: -125.758154 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -615.980271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.200361 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.158 local terms energy: -167.042721 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -606.268565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.268565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424961 (E_RNA) where: Base-Base interactions energy: -454.128 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.241 local terms energy: -152.056480 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.571 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: 382 Temperature: 1.000000 Total energy: -596.888842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985775 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.003 local terms energy: -160.619713 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -602.196375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483460 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.001 local terms energy: -164.496633 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -593.699160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987952 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.019 local terms energy: -162.828504 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -586.548120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.548120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633669 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -146.940842 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -581.260248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740117 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.123 local terms energy: -158.185854 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.229 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -563.626357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.626357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.774985 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.006 local terms energy: -150.807775 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.626 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -561.165499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654395 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.012 local terms energy: -143.645266 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -501.184092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.184092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.362939 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.639 local terms energy: -127.821950 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -617.165537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.165537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.520934 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.006 local terms energy: -174.475318 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -605.193984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.193984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235202 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.004 local terms energy: -165.662020 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -598.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.016746 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.043 local terms energy: -151.994787 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.137 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -593.522013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.522013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895604 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.001 local terms energy: -162.490700 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -595.851768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199885 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.001 local terms energy: -153.767525 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.113 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: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -583.337442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552489 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.001 local terms energy: -149.870264 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -584.389109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.827359 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.290 local terms energy: -150.700964 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -566.607906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130652 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.008 local terms energy: -148.115457 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -565.802160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170069 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.041 local terms energy: -144.705746 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.469 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -486.238141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.238141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.138086 (E_RNA) where: Base-Base interactions energy: -362.816 where: short stacking energy: -133.780 Base-Backbone interact. energy: 0.511 local terms energy: -127.832697 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -617.567521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.059624 (E_RNA) where: Base-Base interactions energy: -451.403 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.156 local terms energy: -166.500076 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.188 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -610.851498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.851498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.152113 (E_RNA) where: Base-Base interactions energy: -451.143 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.002 local terms energy: -160.007538 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -604.401901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550566 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.291 local terms energy: -160.653398 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -606.370098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537004 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.354 local terms energy: -170.331954 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.841 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -595.032202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351402 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.000 local terms energy: -166.352349 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -586.693236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055907 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.008 local terms energy: -156.590204 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.337 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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -564.998463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418267 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.056 local terms energy: -152.350784 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -567.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086419 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.413 local terms energy: -142.794882 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.099 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -545.267985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.751461 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.002 local terms energy: -134.472729 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -494.659355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.081553 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -138.317 Base-Backbone interact. energy: 1.375 local terms energy: -114.743367 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -607.709280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968198 (E_RNA) where: Base-Base interactions energy: -446.587 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.012 local terms energy: -161.369514 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -610.923942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.923942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.170604 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.012 local terms energy: -172.531877 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -48.960 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -606.027756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632349 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.002 local terms energy: -167.615041 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.797 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -596.964417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737876 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.162 local terms energy: -164.498526 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -50.886 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -578.615478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277527 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.122 local terms energy: -161.730834 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -581.181613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.181613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682694 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.214 local terms energy: -152.727424 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -578.053202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233547 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.407 local terms energy: -144.960817 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -559.528460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643737 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.003 local terms energy: -138.539419 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -540.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898861 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.002 local terms energy: -122.872305 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.402 (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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -485.756599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.756599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.546668 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.390 local terms energy: -124.837810 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -612.819878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.819878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.035718 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.157 local terms energy: -162.787559 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.782 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -614.477839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.477839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.666700 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.002 local terms energy: -167.862026 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -52.151 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -594.357832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.775394 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.199 local terms energy: -156.939239 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -606.832509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.832509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916060 (E_RNA) where: Base-Base interactions energy: -449.858 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.014 local terms energy: -157.044708 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -579.296722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592003 (E_RNA) where: Base-Base interactions energy: -432.547 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.130 local terms energy: -146.914631 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -570.464068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.558971 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.001 local terms energy: -139.404980 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -46.228 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: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -573.040982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395268 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.620 local terms energy: -149.253484 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -576.028078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209175 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.046 local terms energy: -149.329378 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -563.856957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201549 (E_RNA) where: Base-Base interactions energy: -421.272 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.001 local terms energy: -142.928859 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -479.957917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573940 (E_RNA) where: Base-Base interactions energy: -352.663 where: short stacking energy: -131.984 Base-Backbone interact. energy: 1.502 local terms energy: -131.412839 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -616.728751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.728751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.997400 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.631 local terms energy: -171.997558 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -49.658 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.650740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125551 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.003 local terms energy: -157.529412 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.475 (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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.925277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195158 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.001 local terms energy: -157.890763 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -606.547457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.547457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.154452 (E_RNA) where: Base-Base interactions energy: -443.242 where: short stacking energy: -171.085 Base-Backbone interact. energy: 0.043 local terms energy: -163.954777 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.342 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -586.648170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890306 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -162.417 Base-Backbone interact. energy: 0.132 local terms energy: -155.279184 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -586.724869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990704 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -145.810776 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.052555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916796 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.259 local terms energy: -150.698817 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -570.372695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828991 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.044 local terms energy: -138.743927 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -48.774 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -548.319395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418856 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.003 local terms energy: -126.816734 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -47.384 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -490.176074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.176074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.476559 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -139.269 Base-Backbone interact. energy: 0.382 local terms energy: -129.619930 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -609.291417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540334 (E_RNA) where: Base-Base interactions energy: -446.248 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.292211 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.257 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -607.962468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.962468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363468 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.014 local terms energy: -163.892884 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.502 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -604.793548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.793548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914209 (E_RNA) where: Base-Base interactions energy: -446.100 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.004 local terms energy: -158.810383 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -596.294999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588954 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.042 local terms energy: -161.643829 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.034084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289443 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.016 local terms energy: -161.476642 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.777 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -587.209437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472831 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.123 local terms energy: -152.194964 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.825 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -570.602789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.602789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673509 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.243 local terms energy: -153.210832 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.893 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -573.575853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.575853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.659520 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.170 local terms energy: -136.540763 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -555.601137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.601137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312970 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -139.644634 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.870 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -471.180004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371654 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.187 local terms energy: -136.709330 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -35.183 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -612.740223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.740223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993966 (E_RNA) where: Base-Base interactions energy: -446.741 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.000 local terms energy: -166.252453 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.523 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: 389 Temperature: 0.950000 Total energy: -607.842228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242233 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.002 local terms energy: -155.956195 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.476 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -595.754551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882449 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.005 local terms energy: -159.108985 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.723219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.864650 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.001 local terms energy: -158.246527 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -581.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122104 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -171.411 Base-Backbone interact. energy: 1.243 local terms energy: -142.809515 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -579.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719778 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.000 local terms energy: -150.765691 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -564.085187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445990 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.578 local terms energy: -145.747075 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -560.498636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.498636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116020 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -162.680 Base-Backbone interact. energy: 0.132 local terms energy: -136.080481 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -556.939471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098039 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.413 local terms energy: -143.742567 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -471.796095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.796095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.233896 (E_RNA) where: Base-Base interactions energy: -363.823 where: short stacking energy: -133.100 Base-Backbone interact. energy: 0.544 local terms energy: -111.954440 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 3.438 (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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.240312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.240312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.456891 (E_RNA) where: Base-Base interactions energy: -447.733 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.577 local terms energy: -163.147253 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -610.017747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083024 (E_RNA) where: Base-Base interactions energy: -448.736 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.017 local terms energy: -161.330151 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -600.950065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217410 (E_RNA) where: Base-Base interactions energy: -447.823 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.005 local terms energy: -153.388914 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.726 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.655333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261640 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.295 local terms energy: -148.633366 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -586.565225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990704 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -156.810079 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -571.787088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122322 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.206 local terms energy: -143.345119 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -578.360235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643977 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.236 local terms energy: -149.969132 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -561.920169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.920169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.716048 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.001 local terms energy: -146.587287 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -561.273047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.273047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987558 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.003 local terms energy: -140.986739 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -49.416 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -475.931331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.931331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.678912 (E_RNA) where: Base-Base interactions energy: -355.244 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.404 local terms energy: -123.031526 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.903 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.124608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279921 (E_RNA) where: Base-Base interactions energy: -451.451 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.291 local terms energy: -156.538346 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.881 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: 391 Temperature: 0.950000 Total energy: -612.963348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.963348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.123454 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.003 local terms energy: -163.877860 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -608.411008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554541 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.577 local terms energy: -162.739212 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.365 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -586.327232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545844 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.003 local terms energy: -148.349526 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.068 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -575.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250648 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.001 local terms energy: -148.345035 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -47.997 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -574.229146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077943 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.169 local terms energy: -154.634588 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -584.571435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776029 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.000 local terms energy: -159.023183 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -571.497462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962910 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.503 local terms energy: -145.045583 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -552.601673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959289 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.001 local terms energy: -136.643632 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -493.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111488 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -139.492 Base-Backbone interact. energy: 1.718 local terms energy: -137.784169 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -35.079 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.424121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.424121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.665372 (E_RNA) where: Base-Base interactions energy: -449.976 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.580 local terms energy: -160.108765 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -51.515 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: 392 Temperature: 0.950000 Total energy: -604.231616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524686 (E_RNA) where: Base-Base interactions energy: -448.200 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.023 local terms energy: -156.301911 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -47.666 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -598.710287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019510 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.045 local terms energy: -157.687632 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -584.306472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.380148 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.242 local terms energy: -143.071167 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -590.429325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644048 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.003 local terms energy: -151.964793 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -578.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817498 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -149.944482 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -576.618811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.618811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746761 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -145.062527 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -50.162 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -575.055889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.532757 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.041 local terms energy: -143.881397 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.526 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: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -518.192182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.192182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.518875 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -144.770 Base-Backbone interact. energy: 0.543 local terms energy: -132.921486 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -40.082 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: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -544.626763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.654024 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.001 local terms energy: -141.811287 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -616.102242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.102242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.197877 (E_RNA) where: Base-Base interactions energy: -450.762 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.001 local terms energy: -165.435323 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -607.260182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.260182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405267 (E_RNA) where: Base-Base interactions energy: -452.807 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.003 local terms energy: -154.594592 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -596.335540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664901 (E_RNA) where: Base-Base interactions energy: -441.774 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.042 local terms energy: -154.848043 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.064 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -585.501088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639959 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.002 local terms energy: -155.244891 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -579.939953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186435 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.007 local terms energy: -145.368592 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -577.191091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221168 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.006 local terms energy: -154.811510 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -579.442321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864425 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.013 local terms energy: -151.823529 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -564.102452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.102452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514740 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.007 local terms energy: -143.472168 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.609 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -502.040414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.040414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309691 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.259 local terms energy: -134.238944 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -550.509844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952899 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.165 local terms energy: -133.568570 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -47.137 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -615.124241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.124241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.232591 (E_RNA) where: Base-Base interactions energy: -449.618 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.239 local terms energy: -165.375945 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.789 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -609.510215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013918 (E_RNA) where: Base-Base interactions energy: -442.638 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.122 local terms energy: -167.254201 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -596.527242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.527242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828031 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.002 local terms energy: -161.987505 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -51.717 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: 394 Temperature: 1.050000 Total energy: -585.956511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649101 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.010 local terms energy: -163.166242 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.136 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: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -583.616712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786593 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.631 local terms energy: -149.536222 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -569.258849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.658447 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.001 local terms energy: -148.701502 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -565.141141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392940 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.216 local terms energy: -150.804006 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -565.530781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966191 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.046 local terms energy: -141.364873 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -551.966395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.100847 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.002 local terms energy: -142.181883 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.746 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -476.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973208 (E_RNA) where: Base-Base interactions energy: -358.891 where: short stacking energy: -136.754 Base-Backbone interact. energy: 1.046 local terms energy: -125.127703 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -623.296432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.296432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.465685 (E_RNA) where: Base-Base interactions energy: -450.758 where: short stacking energy: -179.830 Base-Backbone interact. energy: -0.001 local terms energy: -172.707053 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -611.219303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.219303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382775 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.002 local terms energy: -163.572441 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -597.542595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.542595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900712 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.122 local terms energy: -159.193029 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.665 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -589.096948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527700 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.001 local terms energy: -154.274621 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.318 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -586.920290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.275816 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.001 local terms energy: -152.677710 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.187 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -575.471846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633368 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.007 local terms energy: -145.985370 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.551 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -576.021293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607520 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.001 local terms energy: -149.484339 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -565.590792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.888984 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.001 local terms energy: -152.451532 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -554.389873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.813248 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.011 local terms energy: -150.323594 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -481.990130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.990130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.144291 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.451 local terms energy: -124.052173 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 4.154 (S_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: 396 Temperature: 0.900000 Total energy: -616.040173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.040173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.470935 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -176.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.606451 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -606.736435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843983 (E_RNA) where: Base-Base interactions energy: -453.757 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.000 local terms energy: -153.087005 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.294 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -598.637571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765058 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.041 local terms energy: -163.248677 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -590.893361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300894 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.007 local terms energy: -161.932584 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.227 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -592.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186441 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.006 local terms energy: -154.597020 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -586.126348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505298 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.002 local terms energy: -151.639297 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -574.797905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016626 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.001 local terms energy: -155.614351 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -568.042988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764946 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.001 local terms energy: -142.740852 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -569.905937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741055 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.018 local terms energy: -157.410489 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.094 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -511.035188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.035188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.737755 (E_RNA) where: Base-Base interactions energy: -380.331 where: short stacking energy: -143.744 Base-Backbone interact. energy: 2.727 local terms energy: -139.133987 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 5.703 (S_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: 397 Temperature: 0.900000 Total energy: -612.053892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.382927 (E_RNA) where: Base-Base interactions energy: -443.708 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.001 local terms energy: -168.673888 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.366 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.547857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801874 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.021 local terms energy: -162.767332 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.533 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -601.379165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.044103 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.001 local terms energy: -161.754811 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.016 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -590.762791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057139 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.003 local terms energy: -148.780920 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -595.147217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.147217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412589 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.001 local terms energy: -156.673715 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -590.896758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.896758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206255 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.001 local terms energy: -155.981559 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -571.697894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.697894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104301 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.288 local terms energy: -145.984151 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.103 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -576.408788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807883 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.041 local terms energy: -145.079612 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -553.727439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229749 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.002 local terms energy: -130.329259 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -505.200096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.334124 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -141.556 Base-Backbone interact. energy: 7.134 local terms energy: -134.125881 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.638570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.638570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790463 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.001 local terms energy: -159.462522 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -614.893933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.893933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126322 (E_RNA) where: Base-Base interactions energy: -447.927 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.001 local terms energy: -167.198239 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -610.235405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.535361 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.044 local terms energy: -165.205171 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.392530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639523 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.240 local terms energy: -157.657582 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -591.802829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989561 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.006 local terms energy: -156.260150 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -572.419101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101927 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.002 local terms energy: -158.101109 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -584.380915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.380915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629203 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.004 local terms energy: -158.934356 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -569.159944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.159944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754613 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.000 local terms energy: -146.009281 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -548.452277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763448 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.001 local terms energy: -135.829248 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.073 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -508.030107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.030107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.135065 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -147.699 Base-Backbone interact. energy: -1.522 local terms energy: -129.732999 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.901 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -608.161460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587086 (E_RNA) where: Base-Base interactions energy: -447.964 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.001 local terms energy: -160.622342 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.292 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -611.325004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.442283 (E_RNA) where: Base-Base interactions energy: -450.571 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.001 local terms energy: -160.870708 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -603.182699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.182699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.561050 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.000 local terms energy: -157.466530 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -591.688192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100975 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.001 local terms energy: -153.002396 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -47.709 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -587.639908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.639908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907547 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -152.820031 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -582.029892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196941 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.633 local terms energy: -157.690707 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -568.557455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.557455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967549 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.579 local terms energy: -145.413050 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -48.587 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -563.445611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669880 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.161 local terms energy: -149.840489 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.125 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -557.406119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472686 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.003 local terms energy: -138.145895 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -498.539464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.539464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.269072 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.719 local terms energy: -122.551410 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -615.992682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.992682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.042739 (E_RNA) where: Base-Base interactions energy: -452.770 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -163.272438 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -608.077877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490711 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.043 local terms energy: -163.754061 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -600.226516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.390395 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.001 local terms energy: -158.930064 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414297 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.001 local terms energy: -155.136322 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.221 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: 400 Temperature: 1.100000 Total energy: -584.095552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326037 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.607 local terms energy: -151.768877 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -585.094428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383199 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.000 local terms energy: -156.447616 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -574.460694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983796 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.000 local terms energy: -149.554582 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -559.534887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716750 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.003 local terms energy: -134.541627 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -500.893649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.893649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.178518 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -133.659 Base-Backbone interact. energy: 0.431 local terms energy: -127.577347 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -540.365672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.365672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338887 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.002 local terms energy: -131.885564 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -616.288128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.288128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.558734 (E_RNA) where: Base-Base interactions energy: -446.064 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.000 local terms energy: -170.495022 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.495 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -608.745424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.745424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788657 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.002 local terms energy: -167.356672 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.886 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -603.770843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.770843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997984 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.056 local terms energy: -157.779951 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -596.351962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715805 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.001 local terms energy: -161.070929 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.476 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -583.593734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662955 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.290 local terms energy: -148.452940 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -580.655322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247712 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.575 local terms energy: -157.440164 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -579.806126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038320 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.158 local terms energy: -151.014468 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -568.190482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.190482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405479 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.013 local terms energy: -142.309379 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -480.800297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.800297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.752395 (E_RNA) where: Base-Base interactions energy: -359.385 where: short stacking energy: -144.513 Base-Backbone interact. energy: 0.632 local terms energy: -125.000136 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -546.124046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545292 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.004 local terms energy: -133.454592 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -618.989289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.989289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182520 (E_RNA) where: Base-Base interactions energy: -446.439 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.001 local terms energy: -172.742817 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.367 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -608.027110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.027110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158828 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.000 local terms energy: -164.810190 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -600.251994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.574642 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.001 local terms energy: -155.417615 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.466 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: 402 Temperature: 1.050000 Total energy: -590.419753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562132 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.002 local terms energy: -150.595330 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -595.224305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.349938 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.001 local terms energy: -156.645571 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -589.243611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330576 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.000 local terms energy: -149.124914 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -559.621526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.813657 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.171 local terms energy: -145.032462 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -571.164838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791628 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.091 local terms energy: -151.146774 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -554.012223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936824 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.001 local terms energy: -142.548847 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -488.491346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.491346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.548606 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.013 local terms energy: -119.654514 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -39.052 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -620.163524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.163524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.355999 (E_RNA) where: Base-Base interactions energy: -457.963 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.280 local terms energy: -162.112543 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.882 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -611.379247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.379247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687426 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.156 local terms energy: -164.562193 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -50.496 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -596.149533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662610 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.242 local terms energy: -158.331082 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -600.951031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319139 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.289 local terms energy: -164.693513 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -581.384997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519121 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.001 local terms energy: -151.622470 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -564.271615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.271615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665361 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.007 local terms energy: -149.295690 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -584.556537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545502 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.241 local terms energy: -161.071432 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -550.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.728056 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.026 local terms energy: -133.114441 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -558.452172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951954 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.019 local terms energy: -147.485535 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -49.336 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -478.936200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.936200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.076449 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -132.465 Base-Backbone interact. energy: 0.845 local terms energy: -128.517619 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -616.778416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.778416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.029590 (E_RNA) where: Base-Base interactions energy: -451.002 where: short stacking energy: -176.885 Base-Backbone interact. energy: -0.000 local terms energy: -166.027181 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.103 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -610.110888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.110888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249017 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.000 local terms energy: -170.145124 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.050 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -605.260840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579532 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.003 local terms energy: -164.109706 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.300 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -587.323353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079377 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.050 local terms energy: -149.078433 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.598 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -587.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.217410 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.004 local terms energy: -153.628931 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -575.254020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.254020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612610 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.004 local terms energy: -148.533037 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.976 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: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -575.591225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859692 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.002 local terms energy: -143.546704 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -566.646184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121913 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.003 local terms energy: -146.086687 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.476 (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: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -502.051148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.051148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.196902 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.927 local terms energy: -133.458429 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -37.718 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -543.762288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116607 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -159.828 Base-Backbone interact. energy: 0.286 local terms energy: -128.629721 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -625.376044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.376044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.406716 (E_RNA) where: Base-Base interactions energy: -459.471 where: short stacking energy: -177.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.934939 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -50.218 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: 405 Temperature: 0.950000 Total energy: -611.588892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.816762 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.043 local terms energy: -169.509609 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -603.117883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.117883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377370 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.003 local terms energy: -159.759223 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -593.452747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487971 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.046 local terms energy: -146.499666 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -593.467942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.467942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135541 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.122 local terms energy: -157.856360 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.535 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -590.501988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765917 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.001 local terms energy: -156.805465 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -572.305788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754027 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.004 local terms energy: -149.316676 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.537 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -566.637890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180267 (E_RNA) where: Base-Base interactions energy: -413.118 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.003 local terms energy: -154.059371 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -508.755578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.755578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.010114 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -144.596 Base-Backbone interact. energy: 3.424 local terms energy: -120.487427 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -534.639128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.639128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008251 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.003 local terms energy: -130.911717 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -44.953 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -615.937320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.937320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.401392 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.041 local terms energy: -169.804265 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -615.510010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.599200 (E_RNA) where: Base-Base interactions energy: -451.092 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.000 local terms energy: -164.507325 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -605.842971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.842971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057231 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.002 local terms energy: -162.297831 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -600.038022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.155520 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.415 local terms energy: -156.419024 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -596.466905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655647 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.003 local terms energy: -163.655508 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.189 (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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -591.883069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173088 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.240 local terms energy: -151.057194 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -575.965430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901573 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.619 local terms energy: -148.068831 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -568.080827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135006 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.004 local terms energy: -137.716267 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -538.052744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.052744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.230703 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.239 local terms energy: -134.238490 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -516.593128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.593128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872200 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.194 local terms energy: -136.565999 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -615.815890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.815890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.824357 (E_RNA) where: Base-Base interactions energy: -449.200 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.082 local terms energy: -166.541938 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.008 (S_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: 407 Temperature: 0.950000 Total energy: -611.982103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.982103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.378672 (E_RNA) where: Base-Base interactions energy: -451.176 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.003 local terms energy: -161.199268 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -52.016 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.939440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240586 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.730052 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -46.278 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: 407 Temperature: 1.050000 Total energy: -594.692434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.692434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.218050 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.002 local terms energy: -162.801695 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -588.894138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535766 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -162.581274 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -565.719219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422635 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.040 local terms energy: -140.101420 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -46.276 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: 407 Temperature: 1.200000 Total energy: -571.018313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451974 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.002 local terms energy: -148.566338 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.823 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -570.409967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573017 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -148.670841 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -539.078368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.499789 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -155.219 Base-Backbone interact. energy: 0.134 local terms energy: -132.747118 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -48.588 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -514.494298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.193751 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -143.054 Base-Backbone interact. energy: 0.936 local terms energy: -123.080907 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -36.794 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.025687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.025687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.239802 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.016 local terms energy: -164.608606 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.809 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -613.099521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.099521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423185 (E_RNA) where: Base-Base interactions energy: -446.024 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.002 local terms energy: -167.397449 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.276 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -597.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208803 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.581 local terms energy: -160.735010 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -592.935625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040103 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.002 local terms energy: -158.977904 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -597.451890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691151 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.044 local terms energy: -163.036796 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.442 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -584.432719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839460 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.007 local terms energy: -144.929530 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -563.401075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060272 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.007 local terms energy: -148.828362 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -560.529079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968091 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.000 local terms energy: -139.023511 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -506.552399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.268340 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -141.222 Base-Backbone interact. energy: -0.005 local terms energy: -126.731418 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -38.082 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -547.993409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.993409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.423688 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.002 local terms energy: -126.157375 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -46.304 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -621.100035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.100035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.357211 (E_RNA) where: Base-Base interactions energy: -455.250 where: short stacking energy: -179.679 Base-Backbone interact. energy: -0.289 local terms energy: -165.818088 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -608.324303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.438321 (E_RNA) where: Base-Base interactions energy: -446.025 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.122 local terms energy: -162.291520 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -600.733447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374767 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.002 local terms energy: -166.710577 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -587.449623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.990069 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.003 local terms energy: -166.421852 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.749 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -594.937419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410789 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.000 local terms energy: -157.240297 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.535 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -577.517686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629964 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.643 local terms energy: -144.162592 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -563.958498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053049 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.125 local terms energy: -132.140197 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -566.329676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776281 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.128 local terms energy: -146.746130 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -47.996 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -511.165086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062572 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.078 local terms energy: -121.311745 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -551.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.470375 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.002 local terms energy: -144.496711 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -617.086424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.086424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.490930 (E_RNA) where: Base-Base interactions energy: -444.381 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.003 local terms energy: -173.107089 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -611.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846106 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.001 local terms energy: -167.978216 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -613.062060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.139839 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.125 local terms energy: -164.668222 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -602.786087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942272 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.284 local terms energy: -161.880501 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.477 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -575.985334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092851 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.029 local terms energy: -136.434686 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -584.331348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.331348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907064 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.003 local terms energy: -157.311957 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -50.979 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -570.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950599 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.126 local terms energy: -144.270034 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -549.142395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.460012 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.023 local terms energy: -121.593983 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -47.207 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -556.341218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.341218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.613671 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.001 local terms energy: -138.319536 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.272 (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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -537.782540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400668 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.001 local terms energy: -129.585439 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.953 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -624.496684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.496684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.707066 (E_RNA) where: Base-Base interactions energy: -451.581 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.243 local terms energy: -172.882608 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -50.700 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -614.399516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.399516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910519 (E_RNA) where: Base-Base interactions energy: -450.860 where: short stacking energy: -176.329 Base-Backbone interact. energy: -0.587 local terms energy: -163.463145 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -594.560574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864387 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.124 local terms energy: -158.868361 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -590.604267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857829 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.041 local terms energy: -164.129466 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.978 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.302104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596464 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.043 local terms energy: -154.430919 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.424 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -577.448836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.518960 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.002 local terms energy: -154.258974 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -579.663177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038865 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -147.662799 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -568.020807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369522 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.001 local terms energy: -145.641048 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -545.993160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573435 (E_RNA) where: Base-Base interactions energy: -400.248 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.028 local terms energy: -146.297585 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -47.527 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -552.798875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.798875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519763 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -157.478 Base-Backbone interact. energy: 0.966 local terms energy: -146.600114 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -621.361254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.361254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.418671 (E_RNA) where: Base-Base interactions energy: -458.719 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.000 local terms energy: -162.699712 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -614.287465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.287465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.429767 (E_RNA) where: Base-Base interactions energy: -453.364 where: short stacking energy: -176.397 Base-Backbone interact. energy: 0.458 local terms energy: -161.524395 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -604.002094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118877 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.440 local terms energy: -159.294580 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.481769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.929139 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.281 local terms energy: -160.429026 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.654494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036117 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.158 local terms energy: -152.208869 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.784 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -593.105058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403097 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.002 local terms energy: -157.958620 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -584.943530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329786 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.695711 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -571.047599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.047599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719490 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.587 local terms energy: -155.527698 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -564.185397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557910 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.006 local terms energy: -144.512592 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -47.252 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -549.746393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099376 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.002 local terms energy: -135.362607 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -618.158195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.158195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.181819 (E_RNA) where: Base-Base interactions energy: -456.743 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.361 local terms energy: -161.077865 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -602.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415289 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.471 local terms energy: -166.277544 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.848 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: 413 Temperature: 1.000000 Total energy: -606.947468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.947468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103943 (E_RNA) where: Base-Base interactions energy: -443.256 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.846713 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017917 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.001 local terms energy: -162.188338 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987548 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.218 local terms energy: -155.348465 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.499 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -588.911822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.911822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265994 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.430 local terms energy: -155.960380 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -579.195793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852830 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.003 local terms energy: -151.679434 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.513 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -582.250201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438108 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -163.250 Base-Backbone interact. energy: 0.391 local terms energy: -156.377990 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.407 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -544.497526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121989 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.027 local terms energy: -134.134201 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -45.946 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -543.415568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.415568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.892250 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.004 local terms energy: -139.522897 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -617.996283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.996283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.060731 (E_RNA) where: Base-Base interactions energy: -452.858 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.001 local terms energy: -165.201360 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -605.579347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.006565 (E_RNA) where: Base-Base interactions energy: -449.026 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.193 local terms energy: -156.787223 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -51.366 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -603.238524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503773 (E_RNA) where: Base-Base interactions energy: -446.038 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.004 local terms energy: -157.461875 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.502 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -615.461233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.461233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.767938 (E_RNA) where: Base-Base interactions energy: -443.613 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.001 local terms energy: -172.153355 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.916 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: 414 Temperature: 1.100000 Total energy: -597.662424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.662424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884032 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.008 local terms energy: -160.283482 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.411 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -584.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505365 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.002 local terms energy: -158.026013 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.008 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -583.661484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265843 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.009 local terms energy: -145.868643 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -567.424868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643802 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.631 local terms energy: -154.020248 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.160 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -555.872308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519159 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.077 local terms energy: -150.096534 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -536.921994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.921994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616044 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.141 local terms energy: -121.738079 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -623.764322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.764322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.896828 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.000 local terms energy: -174.927108 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -603.240219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435009 (E_RNA) where: Base-Base interactions energy: -440.752 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.007 local terms energy: -162.676463 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -601.017211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391830 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.001 local terms energy: -161.702393 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.865 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: 415 Temperature: 1.050000 Total energy: -597.880584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074718 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -174.075 Base-Backbone interact. energy: -1.044 local terms energy: -154.870169 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.281 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: 415 Temperature: 1.100000 Total energy: -594.265283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357329 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.240 local terms energy: -152.997205 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -577.312298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713285 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.422 local terms energy: -155.524291 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -48.243 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -573.229025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684103 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.042 local terms energy: -144.990737 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -559.643133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928851 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.008 local terms energy: -136.609750 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -566.339306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698049 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -155.374 Base-Backbone interact. energy: 3.139 local terms energy: -156.327040 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -546.567182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.651031 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.003 local terms energy: -135.381770 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -49.549 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -617.601878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.782975 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.574 local terms energy: -173.141839 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -606.976401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261758 (E_RNA) where: Base-Base interactions energy: -451.118 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.001 local terms energy: -156.142378 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -605.546859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853358 (E_RNA) where: Base-Base interactions energy: -452.467 where: short stacking energy: -175.469 Base-Backbone interact. energy: -0.250 local terms energy: -153.136726 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -597.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036491 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.048 local terms energy: -157.831942 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.525 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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -593.811142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.046647 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.004 local terms energy: -157.392859 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.020 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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -584.777124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208297 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.003 local terms energy: -149.658845 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -46.652 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -590.511354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826097 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -157.198010 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -556.300670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.932632 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.047 local terms energy: -136.068576 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -560.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.497409 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.003 local terms energy: -150.022856 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -567.383383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838603 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.124 local terms energy: -142.162659 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -48.125 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -615.396844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.396844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.794307 (E_RNA) where: Base-Base interactions energy: -449.837 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.001 local terms energy: -165.956756 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -47.696 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -605.026845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303578 (E_RNA) where: Base-Base interactions energy: -445.979 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.003 local terms energy: -159.321566 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.546635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778122 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -156.585979 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.872 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -591.797918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527107 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.044 local terms energy: -154.794704 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.577 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -586.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310525 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.255939 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.590 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -591.965453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502847 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.000 local terms energy: -159.849203 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -584.271084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918792 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.001 local terms energy: -140.500758 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -47.632 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -547.448382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.607224 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -139.274080 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -45.340 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -553.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913575 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -149.981454 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -556.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.414645 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.527 local terms energy: -149.240821 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -617.413237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.413237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.648412 (E_RNA) where: Base-Base interactions energy: -451.748 where: short stacking energy: -176.825 Base-Backbone interact. energy: -0.239 local terms energy: -165.661898 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -49.824 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -607.688062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.839033 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.042 local terms energy: -158.757856 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.795 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -610.569379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.569379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588113 (E_RNA) where: Base-Base interactions energy: -444.710 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -165.876952 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -594.645311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732579 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.010 local terms energy: -158.466463 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -593.593315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751905 (E_RNA) where: Base-Base interactions energy: -448.384 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.002 local terms energy: -146.155943 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -570.333665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474588 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.035 local terms energy: -141.432658 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -575.648042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931610 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.000 local terms energy: -152.372292 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.048 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -554.175201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272110 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.007 local terms energy: -139.366438 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -49.661 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -564.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298136 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.291 local terms energy: -151.883662 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -532.616486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573608 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.302 local terms energy: -144.286369 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -610.408785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711242 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.001 local terms energy: -165.900015 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -608.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.557064 (E_RNA) where: Base-Base interactions energy: -452.065 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.042 local terms energy: -156.450814 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.502 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: 419 Temperature: 1.000000 Total energy: -599.389567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.389567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988759 (E_RNA) where: Base-Base interactions energy: -443.409 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.000 local terms energy: -156.578840 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.653 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: 419 Temperature: 1.050000 Total energy: -597.012622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321459 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -168.467 Base-Backbone interact. energy: 0.064 local terms energy: -158.108350 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -574.717444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.948321 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.002 local terms energy: -140.470665 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.131504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269218 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.123 local terms energy: -152.820585 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -46.657 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -553.137809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618544 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -159.213 Base-Backbone interact. energy: 0.560 local terms energy: -133.173148 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -572.339280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893463 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.247 local terms energy: -152.076063 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -555.386555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.386555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.811844 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.003 local terms energy: -144.633929 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.532 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -545.982578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528403 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.284 local terms energy: -132.579850 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -605.647078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.647078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119510 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.002 local terms energy: -163.906130 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -48.038 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -602.011782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206244 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.162 local terms energy: -159.994879 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.818 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -607.201158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397173 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.124 local terms energy: -158.351795 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -601.826888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996985 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.002 local terms energy: -160.501464 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -582.619070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772513 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.002 local terms energy: -146.955387 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -574.450529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574485 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.003 local terms energy: -137.446420 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -575.833924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.833924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214503 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.130 local terms energy: -151.934701 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -563.125028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.436817 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.237 local terms energy: -141.908308 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -554.980461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604856 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.122 local terms energy: -144.658462 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.692 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -555.546606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947392 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.003 local terms energy: -136.877153 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -42.998 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.860770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401275 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -173.125 Base-Backbone interact. energy: -0.290 local terms energy: -163.801315 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.173 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -609.041753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.119911 (E_RNA) where: Base-Base interactions energy: -451.661 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.000 local terms energy: -157.458993 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -599.558103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784107 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -162.657 Base-Backbone interact. energy: 0.451 local terms energy: -167.706711 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -601.098451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.098451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292500 (E_RNA) where: Base-Base interactions energy: -451.502 where: short stacking energy: -176.793 Base-Backbone interact. energy: -0.000 local terms energy: -149.790040 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.254 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: 421 Temperature: 1.100000 Total energy: -577.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937142 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.002 local terms energy: -149.391073 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.765 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: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -585.219987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484123 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.002 local terms energy: -159.016192 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.703016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896918 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.167 local terms energy: -140.405135 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -541.601254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.601254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.968310 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.319 local terms energy: -126.197545 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -46.670 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -551.315034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.315034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185409 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.001 local terms energy: -150.964861 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.322 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -534.790819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.790819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.748237 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.003 local terms energy: -140.240737 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -613.579554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.579554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.925509 (E_RNA) where: Base-Base interactions energy: -453.859 where: short stacking energy: -175.016 Base-Backbone interact. energy: 0.385 local terms energy: -160.451566 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -613.601597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.601597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.022355 (E_RNA) where: Base-Base interactions energy: -449.814 where: short stacking energy: -176.318 Base-Backbone interact. energy: -0.001 local terms energy: -164.207495 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.562 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -598.733984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048327 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.280 local terms energy: -160.034961 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -597.808491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.183005 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.001 local terms energy: -150.645313 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -586.547361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.547361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.737001 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.291 local terms energy: -155.472963 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -593.219905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524953 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.239 local terms energy: -158.653258 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -547.870400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138788 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.021 local terms energy: -140.044480 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -560.057834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539817 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.006 local terms energy: -151.322451 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.832 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -558.028363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.028363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200841 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.046 local terms energy: -132.927138 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -46.862 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -545.605062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692724 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.005 local terms energy: -136.429779 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -618.685303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.685303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.810407 (E_RNA) where: Base-Base interactions energy: -449.533 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.000 local terms energy: -169.277323 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -616.442141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.442141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802744 (E_RNA) where: Base-Base interactions energy: -451.564 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.000 local terms energy: -165.238172 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.562 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -608.145220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.382175 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.010 local terms energy: -163.693388 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -593.085007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.360183 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.002 local terms energy: -155.268910 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -592.986788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.986788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100552 (E_RNA) where: Base-Base interactions energy: -441.942 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.001 local terms energy: -151.367921 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -579.256651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474696 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.044 local terms energy: -145.646582 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -527.274492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.720218 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.070 local terms energy: -140.216790 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -42.518 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -561.036721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.036721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341235 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.123 local terms energy: -139.608419 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -47.417 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: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -551.594329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907682 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.005 local terms energy: -138.357515 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -557.329058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.407495 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.004 local terms energy: -134.758848 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -46.289 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -616.279858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.279858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.460728 (E_RNA) where: Base-Base interactions energy: -451.942 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.000 local terms energy: -164.518508 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.186 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -616.267432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.267432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.316257 (E_RNA) where: Base-Base interactions energy: -452.150 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.000 local terms energy: -164.165672 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.445 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -590.889518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004659 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.123 local terms energy: -155.734097 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -586.546142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830272 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.160 local terms energy: -158.975670 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -590.588935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251396 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.002 local terms energy: -157.452360 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -584.472999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.472999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532882 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.588 local terms energy: -153.519190 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -585.149934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208781 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.004 local terms energy: -148.337972 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -547.345472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917535 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.002 local terms energy: -141.199413 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -47.452 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -562.226641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375537 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.000 local terms energy: -145.457949 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -47.723 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -534.659585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839449 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.013 local terms energy: -138.046199 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -44.173 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -620.179462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.179462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.567272 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.002 local terms energy: -171.746898 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.090 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: 425 Temperature: 0.950000 Total energy: -609.840272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.118507 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.002 local terms energy: -161.390998 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -47.974 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -597.085543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503871 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.177 local terms energy: -150.934237 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -590.823158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123083 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.422 local terms energy: -158.301025 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -589.049954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594950 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.211 local terms energy: -157.457535 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.565 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -587.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811670 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.002 local terms energy: -152.104997 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -573.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.769513 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.001 local terms energy: -147.376948 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.508 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: 425 Temperature: 1.250000 Total energy: -583.747187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008324 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.079 local terms energy: -158.301673 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.825 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -559.901531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083450 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.415 local terms energy: -142.978391 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.276 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -546.874888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231900 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.062 local terms energy: -137.785044 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -615.369891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.369891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.391195 (E_RNA) where: Base-Base interactions energy: -450.829 where: short stacking energy: -175.565 Base-Backbone interact. energy: -0.001 local terms energy: -164.560817 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -606.778095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.778095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.084003 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.159 local terms energy: -163.050101 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -603.579219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993699 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.079 local terms energy: -156.874173 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.414 (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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -598.076310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.667525 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.001 local terms energy: -160.588751 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -589.884462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046853 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -158.728797 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.477 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -577.891875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287715 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.003 local terms energy: -145.053138 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.379 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -579.637964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806901 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.001 local terms energy: -150.855018 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -566.144012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094124 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.126 local terms energy: -147.574613 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.425 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -572.877144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.877144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086798 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.000 local terms energy: -143.899860 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -51.563 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: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -535.701008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.011330 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.008 local terms energy: -139.267071 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.503 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -620.094440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.094440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.340203 (E_RNA) where: Base-Base interactions energy: -453.036 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.000 local terms energy: -167.304424 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -612.352730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543812 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.486 local terms energy: -172.095373 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.921990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.921990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201651 (E_RNA) where: Base-Base interactions energy: -440.876 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.870 local terms energy: -155.455815 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -592.100641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613271 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.000 local terms energy: -165.166913 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.513 (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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -588.767284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952861 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.008 local terms energy: -156.245501 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -47.956 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -574.904463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080455 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.007 local terms energy: -153.714721 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -47.938 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: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.415391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188708 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.019 local terms energy: -148.185341 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -591.463763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733299 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.002 local terms energy: -156.853212 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -554.587912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969901 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.001 local terms energy: -144.750695 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -47.174 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: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -534.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.861843 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -153.232 Base-Backbone interact. energy: 0.190 local terms energy: -130.049309 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -42.837 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -620.841485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.841485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.082345 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.001 local terms energy: -170.361450 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -607.073122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334141 (E_RNA) where: Base-Base interactions energy: -444.350 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.122 local terms energy: -162.862659 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.449 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -607.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.206613 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.010 local terms energy: -161.625614 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -599.475688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614104 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.000 local terms energy: -162.194364 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.397 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -583.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982656 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.007 local terms energy: -147.273234 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.398 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -571.962110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169002 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.157 local terms energy: -140.725322 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -48.452 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -586.928457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192207 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.000 local terms energy: -159.105681 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -566.160032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944122 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.012 local terms energy: -138.314749 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -46.499 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -541.458341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.763705 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.001 local terms energy: -122.355903 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -45.110 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -532.083424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.217815 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.219 local terms energy: -127.917082 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -46.763 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -612.814537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.814537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.237386 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.000 local terms energy: -169.184265 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -610.859872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.040632 (E_RNA) where: Base-Base interactions energy: -449.257 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.001 local terms energy: -163.137571 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -598.511564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083052 (E_RNA) where: Base-Base interactions energy: -449.843 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.001 local terms energy: -149.239331 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.128 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -597.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396022 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -158.222671 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.370 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -590.712276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.712276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245331 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.001 local terms energy: -151.211927 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -580.214680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368683 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -144.519748 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -47.521 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -585.922574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.307755 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.003 local terms energy: -153.848264 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -544.508240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.997305 (E_RNA) where: Base-Base interactions energy: -401.192 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.003 local terms energy: -143.801638 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -545.461361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210671 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.007 local terms energy: -134.308930 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -46.736 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -536.131995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.131995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.158467 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.003 local terms energy: -142.976525 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -616.281467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.281467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.350708 (E_RNA) where: Base-Base interactions energy: -451.751 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.123 local terms energy: -164.476133 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.698 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -611.622369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971202 (E_RNA) where: Base-Base interactions energy: -450.880 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.238 local terms energy: -162.772229 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -608.127494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375999 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.000 local terms energy: -163.462953 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -592.662470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.385035 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.042 local terms energy: -163.240923 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.699 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -579.770655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.770655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023572 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.014 local terms energy: -147.523590 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -593.238159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336382 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.000 local terms energy: -159.629412 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.959 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -547.742589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.742589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583629 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.006 local terms energy: -135.698073 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -44.811 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -575.996402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507035 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.159 local terms energy: -147.639752 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -50.229 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -542.504538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.504538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.550088 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.003 local terms energy: -129.850352 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -539.005650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.005650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399358 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.211 local terms energy: -135.738753 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -620.524903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.524903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.738566 (E_RNA) where: Base-Base interactions energy: -452.506 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.000 local terms energy: -168.232150 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.679 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -615.153776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.383216 (E_RNA) where: Base-Base interactions energy: -451.696 where: short stacking energy: -178.018 Base-Backbone interact. energy: -0.975 local terms energy: -162.712288 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.559 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -598.743626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811884 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.005 local terms energy: -157.284673 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -600.351634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935060 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.000 local terms energy: -158.102281 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -591.038598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.038598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074596 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.000 local terms energy: -150.966107 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -586.232084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749884 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.124 local terms energy: -148.322520 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -46.672 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: 431 Temperature: 1.200000 Total energy: -550.524592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223638 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.294 local terms energy: -138.845725 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -556.990460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314909 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.003 local terms energy: -137.528933 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -566.262010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072631 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.006 local terms energy: -150.821318 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -52.050 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -531.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.935712 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.053 local terms energy: -132.361698 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -614.480810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.480810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632902 (E_RNA) where: Base-Base interactions energy: -449.388 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.042 local terms energy: -165.203004 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -609.817148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.817148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.094500 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.001 local terms energy: -162.183372 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -51.181 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -609.770368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.156627 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.003 local terms energy: -165.905668 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -599.465837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673455 (E_RNA) where: Base-Base interactions energy: -436.004 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.211 local terms energy: -166.030907 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -584.853141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341373 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.008 local terms energy: -159.593220 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -47.172 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -575.543755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.543755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019249 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.042 local terms energy: -152.889573 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -552.730964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867923 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.002 local terms energy: -142.625464 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.927296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.119053 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.014 local terms energy: -122.995772 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -44.281 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: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -565.512268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946512 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.015 local terms energy: -139.528521 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -49.656 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -544.619728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.619728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225842 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.287 local terms energy: -144.625365 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -613.177946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.177946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.482896 (E_RNA) where: Base-Base interactions energy: -446.120 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.001 local terms energy: -167.362234 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -50.676 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.450484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493266 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.002 local terms energy: -159.952392 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.815 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -602.717516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947910 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.157 local terms energy: -160.848521 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -591.234444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.234444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690380 (E_RNA) where: Base-Base interactions energy: -432.096 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.001 local terms energy: -160.217642 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -590.642426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498440 (E_RNA) where: Base-Base interactions energy: -437.158 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.001 local terms energy: -154.340201 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.304464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602215 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.002 local terms energy: -138.141675 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -559.418766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.418766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639801 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.003 local terms energy: -137.929844 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -564.412387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851203 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -156.242 Base-Backbone interact. energy: 0.330 local terms energy: -144.081720 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -523.899329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.786102 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.022 local terms energy: -125.311585 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -548.450449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683550 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.528 local terms energy: -136.379471 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.779 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -613.611918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.611918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915944 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.000 local terms energy: -168.184013 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -47.784 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: 434 Temperature: 0.950000 Total energy: -610.002582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.002582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080994 (E_RNA) where: Base-Base interactions energy: -449.502 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.001 local terms energy: -160.578877 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -603.881635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321536 (E_RNA) where: Base-Base interactions energy: -448.214 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.000 local terms energy: -156.107283 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.753 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -599.134271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.285280 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.000 local terms energy: -165.376619 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -596.664084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253222 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.002 local terms energy: -161.917707 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.227 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: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -563.190699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.190699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.687509 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.002 local terms energy: -146.596911 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -573.554641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.554641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015945 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.033 local terms energy: -148.112609 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -557.014321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361912 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.001 local terms energy: -132.974343 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -566.765153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.765153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136636 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.001 local terms energy: -163.930650 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -533.747213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.747213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595481 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.286 local terms energy: -131.845028 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.486292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593551 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.124 local terms energy: -164.288486 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -608.064618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.064618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157182 (E_RNA) where: Base-Base interactions energy: -448.285 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.001 local terms energy: -159.871435 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -599.219913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.298464 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.157 local terms energy: -153.456044 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -597.839198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005062 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.290 local terms energy: -154.223487 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.455528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658869 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.001 local terms energy: -147.019954 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -567.907050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092697 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.002 local terms energy: -149.202287 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -578.652164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.652164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.880480 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.150754 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -557.039127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.484898 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.127 local terms energy: -129.979495 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -48.516 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -560.332050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918188 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.242 local terms energy: -135.396965 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -523.244506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.244506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650567 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.094 local terms energy: -129.358103 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -613.018039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.018039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.371953 (E_RNA) where: Base-Base interactions energy: -452.262 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.000 local terms energy: -161.109344 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.800 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -606.409186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524799 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.000 local terms energy: -159.439491 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -599.254521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324092 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.693878 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -586.475843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497634 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.002 local terms energy: -147.034987 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -587.657421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995947 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.238 local terms energy: -154.989499 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -562.160568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524715 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.003 local terms energy: -142.422772 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.968 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -571.191459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590816 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.283 local terms energy: -141.482739 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -569.188295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.188295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.549214 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.001 local terms energy: -145.136393 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -531.711818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.023973 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.131 local terms energy: -125.755896 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -546.373188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.411485 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.013 local terms energy: -120.658580 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -45.812 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -610.195276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334292 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.560 local terms energy: -166.295725 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.888 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: 437 Temperature: 0.950000 Total energy: -608.054589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.263892 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.001 local terms energy: -166.622828 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -591.886229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.886229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202105 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.123 local terms energy: -147.949840 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -597.934349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228379 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -167.652 Base-Backbone interact. energy: 0.645 local terms energy: -161.762230 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -585.774639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964143 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.132 local terms energy: -150.771220 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.079 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: 437 Temperature: 1.150000 Total energy: -581.447483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852055 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.006 local terms energy: -153.431674 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -570.991280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328631 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -166.084 Base-Backbone interact. energy: 0.459 local terms energy: -140.756622 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -554.792211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324386 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.254 local terms energy: -150.519927 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -556.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227813 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.000 local terms energy: -139.707588 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -49.613 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -545.208125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.208125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640900 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.006 local terms energy: -132.957565 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -620.744593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.744593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.891447 (E_RNA) where: Base-Base interactions energy: -459.219 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.000 local terms energy: -161.671785 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.003183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413913 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.409260 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -605.189230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466210 (E_RNA) where: Base-Base interactions energy: -442.167 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.412 local terms energy: -162.886965 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.117 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.851366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.851366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.269134 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -171.893 Base-Backbone interact. energy: 0.035 local terms energy: -142.124236 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -590.373877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.373877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081122 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.122 local terms energy: -159.517311 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -568.147876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492807 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.066 local terms energy: -141.343442 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -46.332 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: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -567.355919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729549 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.090 local terms energy: -139.105653 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -572.372878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578347 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.414 local terms energy: -147.918389 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -565.054853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.094047 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.003 local terms energy: -146.751590 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.611 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -563.053310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936244 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.003 local terms energy: -140.620838 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -620.671398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.671398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812920 (E_RNA) where: Base-Base interactions energy: -448.276 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.281 local terms energy: -172.255547 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -53.472 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: 439 Temperature: 0.950000 Total energy: -610.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.859783 (E_RNA) where: Base-Base interactions energy: -447.341 where: short stacking energy: -175.591 Base-Backbone interact. energy: -0.295 local terms energy: -163.223447 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -604.249196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360208 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.571165 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -603.263046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694951 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.176 local terms energy: -166.034409 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -584.890035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.890035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401006 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.122 local terms energy: -156.845654 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -557.580611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736867 (E_RNA) where: Base-Base interactions energy: -415.772 where: short stacking energy: -153.410 Base-Backbone interact. energy: -1.221 local terms energy: -141.333597 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -568.943718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.943718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169788 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.005 local terms energy: -136.124790 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -47.986 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -563.883493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.883493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271892 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.007 local terms energy: -149.673946 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -575.098328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481473 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.001 local terms energy: -145.605969 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.729 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -539.257452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.934511 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -156.302 Base-Backbone interact. energy: 0.386 local terms energy: -140.650229 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -47.967 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -614.272261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.272261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.548252 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.043 local terms energy: -168.029949 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.480 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -602.843733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075189 (E_RNA) where: Base-Base interactions energy: -452.134 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.124 local terms energy: -150.817895 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -601.521888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912836 (E_RNA) where: Base-Base interactions energy: -444.708 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.000 local terms energy: -157.204514 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -589.066514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434094 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.033 local terms energy: -156.674538 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -47.968 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: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -574.977444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290728 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.002 local terms energy: -151.457397 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.004680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.004680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171582 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -166.988 Base-Backbone interact. energy: 0.731 local terms energy: -140.233870 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -571.129470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.129470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802123 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.575 local terms energy: -149.000027 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.809651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.366465 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.001 local terms energy: -149.786952 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -50.147 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -566.105325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530762 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.042 local terms energy: -148.985464 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.878 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -537.015952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.015952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.580737 (E_RNA) where: Base-Base interactions energy: -406.344 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.024 local terms energy: -131.213443 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -45.533 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -618.800762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.800762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.019891 (E_RNA) where: Base-Base interactions energy: -452.181 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.004 local terms energy: -166.834123 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -610.720503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.832331 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.005 local terms energy: -163.916169 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -588.660494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705655 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.002 local terms energy: -154.419186 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -590.298589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.298589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495406 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.015 local terms energy: -158.151811 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -588.890426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.890426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397859 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.002 local terms energy: -148.308539 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -563.638683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921080 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.032 local terms energy: -142.066287 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -568.754127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100940 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.002 local terms energy: -144.951765 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -555.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001492 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.001 local terms energy: -144.327652 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -551.228488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.228488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.716092 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.068 local terms energy: -142.914601 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -48.538 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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -535.449370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.971079 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.218 local terms energy: -141.116081 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -43.590 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: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -614.771162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.771162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.055270 (E_RNA) where: Base-Base interactions energy: -451.204 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.005 local terms energy: -164.052291 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -610.098122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.098122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408708 (E_RNA) where: Base-Base interactions energy: -451.782 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.240 local terms energy: -158.386436 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.585049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679279 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.007 local terms energy: -151.214768 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -583.059238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267360 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.010 local terms energy: -152.688453 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.240 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -590.999959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.999959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384894 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.002 local terms energy: -156.518788 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -561.229183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522577 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.091 local terms energy: -136.210407 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -575.787446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020283 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.002 local terms energy: -152.371230 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.430 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -556.492642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949538 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.290 local terms energy: -136.730768 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.737 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -563.468557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549966 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.005 local terms energy: -142.548534 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -544.232078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.780125 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -154.994 Base-Backbone interact. energy: 0.028 local terms energy: -138.129916 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -44.755 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -614.698218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.698218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991127 (E_RNA) where: Base-Base interactions energy: -455.538 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.003 local terms energy: -159.450498 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -607.673502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.673502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910556 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -174.679 Base-Backbone interact. energy: -0.044 local terms energy: -156.949003 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.531 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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -594.335818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.335818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134854 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.002 local terms energy: -159.769271 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -597.195502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500384 (E_RNA) where: Base-Base interactions energy: -445.470 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.005 local terms energy: -152.025310 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -585.301964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.301964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634469 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.001 local terms energy: -155.210791 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -47.187 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434724 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.001 local terms energy: -144.350182 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -556.016692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312494 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.005 local terms energy: -143.099245 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -561.325833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.768985 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.677 local terms energy: -139.754015 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -561.601844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170561 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.278 local terms energy: -139.391010 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -49.398 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -554.171606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796186 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.292 local terms energy: -140.956421 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.078 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: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -623.130640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.130640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.248285 (E_RNA) where: Base-Base interactions energy: -451.557 where: short stacking energy: -178.688 Base-Backbone interact. energy: -0.042 local terms energy: -171.650278 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -610.047759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.047759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.576605 (E_RNA) where: Base-Base interactions energy: -442.526 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.000 local terms energy: -168.625654 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -603.557698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758332 (E_RNA) where: Base-Base interactions energy: -441.549 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.124 local terms energy: -162.085846 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -572.644480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.786093 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.001 local terms energy: -140.326966 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -586.626040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361802 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.361 local terms energy: -148.024119 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.734 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: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -581.497457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.497457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773398 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.000 local terms energy: -155.462111 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -569.824415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.824415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855268 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.134 local terms energy: -147.400206 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -537.836215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.836215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.282774 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -154.967 Base-Backbone interact. energy: 0.602 local terms energy: -126.526156 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -46.222 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -557.174216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751275 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.004 local terms energy: -147.427703 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -44.633 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -543.328140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670201 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.028 local terms energy: -129.521672 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -619.868670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.868670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.881107 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.000 local terms energy: -165.814767 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -607.057120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444418 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.005 local terms energy: -162.117750 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -46.932 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -607.691354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.691354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.803317 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.005 local terms energy: -162.939687 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -591.961014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287720 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -172.334 Base-Backbone interact. energy: -0.016 local terms energy: -154.737699 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.113 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -591.309771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507821 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.011 local terms energy: -152.080262 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.267 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: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -574.572935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.122684 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.044 local terms energy: -146.413301 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -573.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834898 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.441 local terms energy: -148.061738 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -47.960 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -561.103129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.103129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737612 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.004 local terms energy: -149.014618 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -529.405422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.405422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587806 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -146.972 Base-Backbone interact. energy: 0.760 local terms energy: -127.541075 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -44.922 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -548.138865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487763 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.005 local terms energy: -139.311715 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -50.929 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -612.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.786715 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -167.409 Base-Backbone interact. energy: 0.173 local terms energy: -166.631056 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -612.922356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.922356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.027604 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -175.752 Base-Backbone interact. energy: -0.042 local terms energy: -167.259012 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.595 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: 446 Temperature: 1.000000 Total energy: -596.386867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645017 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.002 local terms energy: -155.560826 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -593.299787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482452 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.007 local terms energy: -163.732222 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -585.442576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265794 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.042 local terms energy: -154.827532 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.105 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -571.738494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116382 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.216 local terms energy: -146.473649 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -575.505407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743002 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.175 local terms energy: -150.214401 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -564.915935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.284444 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.162 local terms energy: -137.043627 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -48.398 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: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -551.893845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.893845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.129324 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.003 local terms energy: -127.776267 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -46.009 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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -521.982300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.982300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343353 (E_RNA) where: Base-Base interactions energy: -390.918 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.787 local terms energy: -130.638513 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -42.432 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.047850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.047850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434369 (E_RNA) where: Base-Base interactions energy: -446.523 where: short stacking energy: -175.158 Base-Backbone interact. energy: -0.002 local terms energy: -166.968574 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -594.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031553 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.218 local terms energy: -159.890173 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -603.686784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981083 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.004 local terms energy: -156.649041 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.500 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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -606.085332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.085332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342632 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.000 local terms energy: -163.064144 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.131 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -583.445435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.445435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302977 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.339 local terms energy: -160.966989 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -584.970306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107630 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.193 local terms energy: -147.948309 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -570.056852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.228519 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.002 local terms energy: -148.600166 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -568.941212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323485 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.332 local terms energy: -149.913067 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -47.676 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -557.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229192 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.058 local terms energy: -145.409235 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -529.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035249 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -147.184 Base-Backbone interact. energy: -0.093 local terms energy: -133.396037 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -615.248607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.248607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.298736 (E_RNA) where: Base-Base interactions energy: -453.653 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.006 local terms energy: -161.639793 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -598.742883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825881 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.616 local terms energy: -162.511384 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -50.636 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: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -611.391313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.451276 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.000 local terms energy: -167.996188 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -605.177634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206569 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.000 local terms energy: -156.546425 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -584.764768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109008 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.000 local terms energy: -154.955143 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -575.406674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693480 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.191 local terms energy: -151.274708 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -583.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507806 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.149 local terms energy: -158.703072 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.528 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -571.913882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216032 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.005 local terms energy: -149.690930 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -518.575623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.575623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.942708 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.976 local terms energy: -125.488245 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -554.446197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.891922 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.001 local terms energy: -147.868342 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -50.425 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: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -611.718493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.718493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772579 (E_RNA) where: Base-Base interactions energy: -447.847 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.002 local terms energy: -164.397178 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -602.863217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.127422 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.158 local terms energy: -161.057288 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -608.529513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.529513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633702 (E_RNA) where: Base-Base interactions energy: -455.402 where: short stacking energy: -176.641 Base-Backbone interact. energy: -0.160 local terms energy: -153.071442 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -585.275525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482317 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.026 local terms energy: -159.699101 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -578.243830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380680 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.000 local terms energy: -152.153583 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -582.332262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.434878 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.010 local terms energy: -150.501612 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -569.798601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.480012 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.032 local terms energy: -150.887272 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -564.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034552 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.292 local terms energy: -142.464424 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -536.681536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183132 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.059 local terms energy: -128.163292 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -567.775030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.775030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221477 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.002 local terms energy: -145.118965 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -45.102 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -614.056189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.143022 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.000 local terms energy: -170.039166 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.295 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -600.860614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087857 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.002 local terms energy: -160.780787 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -598.205777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984567 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -168.502 Base-Backbone interact. energy: 0.771 local terms energy: -162.878820 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.386 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: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -602.283763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.283763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.453332 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.002 local terms energy: -164.761403 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -587.247292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.301304 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.002 local terms energy: -154.004433 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -592.967742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164068 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.042 local terms energy: -151.517577 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.435 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -562.703840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.703840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102419 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.002 local terms energy: -148.452058 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -550.259952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525032 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.018 local terms energy: -137.972736 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -564.262895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505563 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.122 local terms energy: -145.836594 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -51.021 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -534.214053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.509596 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.122 local terms energy: -128.507176 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.247776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.327478 (E_RNA) where: Base-Base interactions energy: -452.603 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.165 local terms energy: -157.559774 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.291 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.755405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915400 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.001 local terms energy: -160.609081 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -597.904287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.904287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169741 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.001 local terms energy: -162.280586 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.321 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -592.185176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202463 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.017 local terms energy: -155.868095 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -575.903029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369435 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.001 local terms energy: -146.346134 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -578.125729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.726678 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.004 local terms energy: -159.051727 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -569.965049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.965049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152079 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.008 local terms energy: -134.688741 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -550.466934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991687 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.339 local terms energy: -146.192127 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -557.530984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.530984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106059 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.164 local terms energy: -137.904474 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.414 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -536.762416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.762416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.541141 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.230 local terms energy: -135.825708 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -616.399318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.399318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.521885 (E_RNA) where: Base-Base interactions energy: -447.858 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.001 local terms energy: -168.662661 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.959 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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -600.679924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.025161 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.000 local terms energy: -163.067685 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.656 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -605.165111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365688 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.486 local terms energy: -164.727738 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -588.777923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.777923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982740 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.287 local terms energy: -158.129563 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -580.223890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366465 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.003 local terms energy: -148.177322 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -573.932119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366724 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.004 local terms energy: -156.669690 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -576.802903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.802903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025337 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.043 local terms energy: -151.540139 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.846 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -546.698678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589401 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.291 local terms energy: -136.272155 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -568.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565246 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.005 local terms energy: -147.361594 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -540.768272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.375850 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.216 local terms energy: -136.533960 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.657030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.657030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.798381 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.790 local terms energy: -165.083676 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -606.504345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.546629 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.000 local terms energy: -165.163447 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -600.036305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153186 (E_RNA) where: Base-Base interactions energy: -440.415 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.003 local terms energy: -159.734402 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -598.373951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532960 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.888 local terms energy: -163.579103 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.763 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -599.560999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812674 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.001 local terms energy: -154.839310 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.085 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -581.848756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163492 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.011 local terms energy: -149.293737 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -573.644382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038771 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.004 local terms energy: -139.330933 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -48.403 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -578.892468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128755 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.321 local terms energy: -149.350798 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -51.008 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: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -548.550439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386685 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -152.719 Base-Backbone interact. energy: -0.113 local terms energy: -142.933800 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -533.124646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.124646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.398417 (E_RNA) where: Base-Base interactions energy: -404.243 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.559 local terms energy: -128.596089 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -47.104 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.659000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.948432 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.575 local terms energy: -157.967370 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -609.311424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.670879 (E_RNA) where: Base-Base interactions energy: -449.360 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.000 local terms energy: -160.310133 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -618.389696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.389696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440569 (E_RNA) where: Base-Base interactions energy: -453.486 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.151 local terms energy: -164.803517 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.539252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.629927 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.001 local terms energy: -143.519795 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -594.273889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502968 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.000 local terms energy: -161.618354 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -572.733913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.733913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015114 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.341 local terms energy: -151.652392 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -569.713780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147966 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.000 local terms energy: -153.993347 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -47.202 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -587.130744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350891 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.003 local terms energy: -155.019472 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -540.096364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.761962 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.004 local terms energy: -133.854092 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -531.957162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549831 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.045 local terms energy: -140.312240 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -46.501 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -622.735001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.735001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.874286 (E_RNA) where: Base-Base interactions energy: -452.979 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.022 local terms energy: -169.873285 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -52.401 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: 455 Temperature: 0.950000 Total energy: -607.085079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.085079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657263 (E_RNA) where: Base-Base interactions energy: -459.743 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.000 local terms energy: -147.913910 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.666 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: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -605.260165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.355671 (E_RNA) where: Base-Base interactions energy: -442.848 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.226 local terms energy: -162.281717 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -596.948008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367622 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.042 local terms energy: -156.412313 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -581.161012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598990 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.041 local terms energy: -156.248513 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.025 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: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -587.839753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384324 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -164.818 Base-Backbone interact. energy: 0.094 local terms energy: -153.519427 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.807 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -574.467092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821406 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.615 local terms energy: -146.008059 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -578.685235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041595 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.635 local terms energy: -160.005418 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -50.344 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -544.589365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.589365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100240 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.155 local terms energy: -140.922892 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -522.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754911 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.269 local terms energy: -126.979700 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.529970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.529970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.689695 (E_RNA) where: Base-Base interactions energy: -446.934 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.000 local terms energy: -168.755331 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -51.314 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -604.417975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.247617 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.002 local terms energy: -164.330480 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.418 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -600.869293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.211555 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.156 local terms energy: -161.628257 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.433 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -600.407853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.719147 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.157 local terms energy: -160.095141 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -587.778343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166036 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.002 local terms energy: -156.834312 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.803 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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -574.003807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430098 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.001 local terms energy: -149.355338 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -579.280472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413400 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.003 local terms energy: -145.362253 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -584.133686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.133686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330679 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.002 local terms energy: -156.686368 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -546.516836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683062 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.955 local terms energy: -128.402370 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -45.020 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -512.077201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.077201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229935 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -139.858 Base-Backbone interact. energy: 1.309 local terms energy: -121.068131 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -46.210 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: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -613.074615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.074615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.224002 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.398 local terms energy: -163.475404 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -608.842304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.842304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.103451 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.001 local terms energy: -169.115022 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -50.958 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -601.312946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387308 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.008 local terms energy: -166.132725 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -591.837042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144826 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.005 local terms energy: -151.348259 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.999 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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -584.267881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.436225 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.002 local terms energy: -150.327831 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -47.726 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -573.972739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053162 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -160.171 Base-Backbone interact. energy: 0.221 local terms energy: -152.190996 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -49.247 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -568.876295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211796 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.468 local terms energy: -145.744299 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -556.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.157412 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.000 local terms energy: -144.278371 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -572.449663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753047 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.233 local terms energy: -143.296247 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -521.477001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.477001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980222 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.406 local terms energy: -130.500011 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -615.725945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.725945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.804440 (E_RNA) where: Base-Base interactions energy: -447.050 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.001 local terms energy: -168.753682 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -609.560940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.560940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654141 (E_RNA) where: Base-Base interactions energy: -443.391 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.003 local terms energy: -166.260610 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -602.214216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.214216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616211 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.002 local terms energy: -158.596710 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.157 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -585.502006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757030 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.239 local terms energy: -160.430265 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.935 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -576.474740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.474740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935495 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -163.578 Base-Backbone interact. energy: 1.848 local terms energy: -152.212282 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -584.481618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656527 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.001 local terms energy: -151.218926 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -569.933369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.427432 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.239 local terms energy: -151.750696 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -566.716722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965996 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.169 local terms energy: -146.578511 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -542.872142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.387052 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.302 local terms energy: -130.847689 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -498.092773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.092773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.215389 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.316 local terms energy: -124.286918 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -40.467 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -620.991357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.991357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.249582 (E_RNA) where: Base-Base interactions energy: -452.369 where: short stacking energy: -174.593 Base-Backbone interact. energy: -0.001 local terms energy: -168.879784 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -609.451856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580419 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.002 local terms energy: -161.868994 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -49.676 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -610.961901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.961901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.350039 (E_RNA) where: Base-Base interactions energy: -443.665 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.001 local terms energy: -167.684035 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.393 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -589.995228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464199 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.001 local terms energy: -156.585486 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -576.668452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060625 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.001 local terms energy: -143.083386 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -579.020043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.258717 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.003 local terms energy: -147.819443 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.372 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -575.920945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393104 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.005 local terms energy: -141.646367 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -556.929032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823570 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.958 local terms energy: -140.448301 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -557.653117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.653117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014896 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.001 local terms energy: -144.112463 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.986 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -505.965995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.965995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.570756 (E_RNA) where: Base-Base interactions energy: -386.894 where: short stacking energy: -146.319 Base-Backbone interact. energy: -0.025 local terms energy: -119.651798 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -39.252 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -618.199990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.199990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.598125 (E_RNA) where: Base-Base interactions energy: -454.379 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.156 local terms energy: -164.062908 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -48.636 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -607.197587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.197587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.401882 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.004 local terms energy: -162.178933 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -606.102609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200370 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.239 local terms energy: -163.137775 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -597.327710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.327710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829249 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.002 local terms energy: -159.748683 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.405 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: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -589.559598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.559598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648397 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.001 local terms energy: -153.105727 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -579.712842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848081 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.002 local terms energy: -140.573564 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -579.060902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163111 (E_RNA) where: Base-Base interactions energy: -422.826 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -156.392788 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -546.588765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.588765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763365 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.512 local terms energy: -129.565413 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -560.913232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.404181 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.006 local terms energy: -145.747417 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -510.610142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.610142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315631 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.146 local terms energy: -122.595583 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.844037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.844037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.916425 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.616 local terms energy: -163.140755 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -607.639888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660450 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.001 local terms energy: -163.330443 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -605.377489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.377489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699100 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.082 local terms energy: -161.290343 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -599.374611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512867 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.001 local terms energy: -158.525463 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.961 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -596.200194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.512363 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.001 local terms energy: -159.488096 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -580.220970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588304 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.000 local terms energy: -148.904104 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.454 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: 461 Temperature: 1.200000 Total energy: -581.766296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.406337 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.575 local terms energy: -157.318272 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -570.023304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.023304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392386 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.127 local terms energy: -151.772040 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.403 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -537.271633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.412800 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -147.289 Base-Backbone interact. energy: -1.303 local terms energy: -128.864994 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -45.390 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -487.159430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.159430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.858179 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -137.554 Base-Backbone interact. energy: 0.636 local terms energy: -109.211680 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -43.704 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: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -612.005001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.005001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229005 (E_RNA) where: Base-Base interactions energy: -453.823 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.405159 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.882 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: 462 Temperature: 0.950000 Total energy: -612.934779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.934779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.077194 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.003 local terms energy: -165.569249 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -602.877653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050249 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.000 local terms energy: -153.477750 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.018 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -598.112060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273117 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.043 local terms energy: -158.707407 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -596.697357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.697357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847060 (E_RNA) where: Base-Base interactions energy: -435.618 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -161.227625 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -583.870067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942594 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.301 local terms energy: -157.357257 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -580.616998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.616998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913260 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.985943 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.036 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -565.917563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225389 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.045 local terms energy: -138.514075 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -537.125922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.504131 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.351 local terms energy: -121.505769 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -513.986325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.356019 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -136.719 Base-Backbone interact. energy: -0.156 local terms energy: -125.557644 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -38.420 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -616.398867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.398867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500159 (E_RNA) where: Base-Base interactions energy: -450.572 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.159 local terms energy: -165.769240 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -620.975002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.975002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.005041 (E_RNA) where: Base-Base interactions energy: -451.693 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.005 local terms energy: -169.306958 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -608.735853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208667 (E_RNA) where: Base-Base interactions energy: -445.484 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.007 local terms energy: -163.717981 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -604.527255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.527255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.750389 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.041 local terms energy: -157.923786 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -584.998667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503550 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -166.490 Base-Backbone interact. energy: 0.026 local terms energy: -151.697559 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.692 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -587.538528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682463 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.002 local terms energy: -155.645623 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -577.501962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796724 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.002 local terms energy: -146.600135 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.032 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -550.714035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368891 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -147.543 Base-Backbone interact. energy: 2.865 local terms energy: -146.940590 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -562.362278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.991519 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.504 local terms energy: -147.759557 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.033 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -499.121407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.121407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516358 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.768 local terms energy: -125.281539 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -613.588523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.588523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.955071 (E_RNA) where: Base-Base interactions energy: -451.719 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.020 local terms energy: -162.241861 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -608.476813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764210 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.122 local terms energy: -166.522889 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -605.050464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450930 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.000 local terms energy: -164.910745 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.525 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -599.735543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942921 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.280 local terms energy: -158.662283 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.484 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -591.600815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816141 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.001 local terms energy: -159.728688 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -572.978065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866063 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.001 local terms energy: -163.271775 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -556.718781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056904 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.786 local terms energy: -148.673809 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -570.474524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072668 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.001 local terms energy: -149.521399 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -50.790 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -560.273018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988816 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.580 local terms energy: -145.354484 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -508.846697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.846697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.362709 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.047 local terms energy: -110.283013 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -40.807 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -623.935564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.935564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.201679 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -178.353 Base-Backbone interact. energy: -0.016 local terms energy: -177.739885 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -608.833047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183291 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.221 local terms energy: -167.298191 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.705 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -591.185298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268205 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.003 local terms energy: -151.496592 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.768 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -603.166318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660705 (E_RNA) where: Base-Base interactions energy: -439.510 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.042 local terms energy: -164.108920 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -580.489109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173594 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.004 local terms energy: -149.941891 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -48.354 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -571.466456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893086 (E_RNA) where: Base-Base interactions energy: -433.372 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.004 local terms energy: -138.517713 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -554.788184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.788184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032388 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -157.812 Base-Backbone interact. energy: 0.359 local terms energy: -136.327056 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -563.240767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489181 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.002 local terms energy: -138.416783 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -563.600715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.859110 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.165 local terms energy: -152.016044 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -508.489152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.489152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.232170 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.099 local terms energy: -120.512826 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -41.023 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -619.322906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.322906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.698346 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.002 local terms energy: -176.253192 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -622.009007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.009007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.107821 (E_RNA) where: Base-Base interactions energy: -455.254 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.001 local terms energy: -166.852824 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.949 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -607.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077905 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.001 local terms energy: -169.129617 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.013895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653502 (E_RNA) where: Base-Base interactions energy: -440.761 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.001 local terms energy: -148.890989 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.244 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -588.773948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876191 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.001 local terms energy: -158.709115 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -578.698091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834284 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.002 local terms energy: -151.270595 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -552.451666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847624 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.565 local terms energy: -136.009811 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -580.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138428 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -147.056215 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -526.853203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.853203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657791 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.275 local terms energy: -136.433996 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -541.243269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.243269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485545 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.001 local terms energy: -139.571289 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -42.709 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -620.124750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.124750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.196945 (E_RNA) where: Base-Base interactions energy: -455.120 where: short stacking energy: -176.170 Base-Backbone interact. energy: -0.003 local terms energy: -165.074146 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -618.071113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.071113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.129394 (E_RNA) where: Base-Base interactions energy: -451.654 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.002 local terms energy: -166.473080 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -601.817167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206467 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.000 local terms energy: -161.705139 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -598.137042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301694 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.587 local terms energy: -155.048897 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.710 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -581.946760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065260 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.002 local terms energy: -154.993734 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.423 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -555.422212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690104 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.548 local terms energy: -133.800495 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -566.187215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.187215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591736 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.009 local terms energy: -155.030978 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -535.581872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086646 (E_RNA) where: Base-Base interactions energy: -405.180 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.482 local terms energy: -130.424379 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -41.718 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -556.547054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138873 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.160 local terms energy: -130.228405 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -538.080070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.080070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925220 (E_RNA) where: Base-Base interactions energy: -405.558 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.001 local terms energy: -133.365498 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -50.190 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -619.531483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.531483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.642279 (E_RNA) where: Base-Base interactions energy: -449.573 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.122 local terms energy: -170.849854 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -606.861429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985183 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.001 local terms energy: -166.346123 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -605.103122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330124 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.003 local terms energy: -155.751330 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -595.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134921 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.002 local terms energy: -166.354797 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -579.742725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099265 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -162.431 Base-Backbone interact. energy: 0.884 local terms energy: -157.063303 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -563.911716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449447 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.534 local terms energy: -139.077491 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -576.923909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094782 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.050 local terms energy: -147.548451 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -539.566295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.566295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926346 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.342 local terms energy: -136.619265 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -550.584315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.226352 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.006 local terms energy: -142.144529 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -539.314363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256085 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.004 local terms energy: -125.617306 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -47.551 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -615.453066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.556986 (E_RNA) where: Base-Base interactions energy: -447.591 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.000 local terms energy: -167.965571 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -613.235585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.563853 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.003 local terms energy: -166.219502 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -600.773398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.773398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.070166 (E_RNA) where: Base-Base interactions energy: -449.767 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.000 local terms energy: -151.302184 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -607.132714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445636 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -167.964 Base-Backbone interact. energy: 0.296 local terms energy: -164.054283 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -587.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313048 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -166.453 Base-Backbone interact. energy: 0.331 local terms energy: -153.206498 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.140 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: 469 Temperature: 1.150000 Total energy: -575.253278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.253278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703246 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.044 local terms energy: -147.654035 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -556.043490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412679 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.503 local terms energy: -142.510532 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -571.286473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479332 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -151.297033 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -548.299394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.299394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144799 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.130 local terms energy: -143.383668 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -46.093 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -545.980823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462519 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.005 local terms energy: -132.626334 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -44.947 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -614.362149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.362149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.944831 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.000 local terms energy: -168.800997 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -617.560656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.560656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.063146 (E_RNA) where: Base-Base interactions energy: -449.702 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.008 local terms energy: -168.604212 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -53.320 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -597.357292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645601 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -162.595356 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.615 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: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -590.115144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210306 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.003 local terms energy: -143.427015 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -49.374 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -580.507700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649081 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -151.950555 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.571 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: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -583.679636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969248 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.002 local terms energy: -145.831793 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -574.395417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005752 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -158.863 Base-Backbone interact. energy: 1.004 local terms energy: -150.962165 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -554.435890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059741 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -156.138 Base-Backbone interact. energy: -1.487 local terms energy: -147.921685 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -549.826539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.826539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289916 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.030 local terms energy: -143.463657 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -527.196626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865105 (E_RNA) where: Base-Base interactions energy: -391.100 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.496 local terms energy: -136.269591 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -45.909 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: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -614.479176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.479176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.000668 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -178.451 Base-Backbone interact. energy: -0.000 local terms energy: -171.431883 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -612.151110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.537778 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.001 local terms energy: -166.097105 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -613.002672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.219551 (E_RNA) where: Base-Base interactions energy: -447.664 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.001 local terms energy: -167.034780 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -583.697943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068416 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.001 local terms energy: -147.634548 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -594.306356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.306356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852944 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.001 local terms energy: -150.006543 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.119 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -584.033761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.033761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417533 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.002 local terms energy: -150.884300 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -580.797199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921572 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.002 local terms energy: -136.526018 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -572.083881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401605 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.124 local terms energy: -146.770759 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.035 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: 471 Temperature: 1.300000 Total energy: -547.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785615 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.271 local terms energy: -133.390328 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.056 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -528.739174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.739174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524794 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -145.812 Base-Backbone interact. energy: 0.588 local terms energy: -130.308755 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -44.517 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -616.849014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.849014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.920604 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.002 local terms energy: -171.081233 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -597.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183506 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.043 local terms energy: -158.813402 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -606.043327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.043327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418758 (E_RNA) where: Base-Base interactions energy: -443.447 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.002 local terms energy: -162.970384 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -592.617339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.617339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924499 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.289 local terms energy: -153.631462 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.043 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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -597.433358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.433358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536724 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.000 local terms energy: -159.121594 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -585.958489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.958489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.626349 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.041 local terms energy: -156.732753 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.101 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -574.297638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.297638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767485 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.005 local terms energy: -150.466454 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.418 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: 472 Temperature: 1.250000 Total energy: -569.454352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951570 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.002 local terms energy: -145.867247 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -547.043495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.826550 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.912 local terms energy: -150.499071 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -48.477 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -535.542065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217449 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.371 local terms energy: -135.653183 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -623.548146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.548146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.699755 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.197 local terms energy: -175.048444 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -601.319919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509961 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.023 local terms energy: -157.170630 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -605.342598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.342598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373354 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.293 local terms energy: -165.529325 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -51.355 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: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -595.497909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673975 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.000 local terms energy: -154.369303 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.134557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508849 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.009 local terms energy: -144.963242 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -577.913298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366804 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -150.911853 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -576.361713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554617 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.012 local terms energy: -162.814109 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -556.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.499334 (E_RNA) where: Base-Base interactions energy: -421.458 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.157 local terms energy: -135.884192 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -562.487654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719680 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.212 local terms energy: -148.364544 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.111 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -545.604671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628731 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.435 local terms energy: -144.816208 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.212054 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.009 local terms energy: -162.129822 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -617.165107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.165107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.406514 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.000 local terms energy: -166.640032 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -598.126054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223485 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.674 local terms energy: -155.883508 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -592.079840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498219 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.123 local terms energy: -147.982633 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -585.241120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500616 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.157 local terms energy: -166.544798 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -570.487173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820031 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.008 local terms energy: -140.813466 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -574.128087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652610 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -169.111 Base-Backbone interact. energy: -1.006 local terms energy: -142.336419 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -548.472246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218105 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.268 local terms energy: -146.270025 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -554.780110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.945038 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.000 local terms energy: -143.136024 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -539.615863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.615863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077932 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.578 local terms energy: -133.765815 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.298091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.298091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.464200 (E_RNA) where: Base-Base interactions energy: -446.207 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.332 local terms energy: -161.924922 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -607.797329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.177228 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.000 local terms energy: -164.415449 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -597.818862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846221 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.576 local terms energy: -159.793631 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -598.102326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279893 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.001 local terms energy: -161.110595 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -573.629869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969368 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.098 local terms energy: -145.269324 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -582.098143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632990 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.001 local terms energy: -144.384239 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -556.400139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875396 (E_RNA) where: Base-Base interactions energy: -408.704 where: short stacking energy: -160.402 Base-Backbone interact. energy: 0.697 local terms energy: -148.868291 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -561.906056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287988 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.009 local terms energy: -147.592996 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -46.898 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -558.623010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887617 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.172 local terms energy: -142.560911 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -522.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.170231 (E_RNA) where: Base-Base interactions energy: -375.138 where: short stacking energy: -144.246 Base-Backbone interact. energy: 0.303 local terms energy: -149.428766 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -609.587130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.587130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.970452 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.003 local terms energy: -167.810207 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -600.934563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317919 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -179.344 Base-Backbone interact. energy: -0.003 local terms energy: -152.809949 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.805 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: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.955305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360584 (E_RNA) where: Base-Base interactions energy: -446.414 where: short stacking energy: -176.623 Base-Backbone interact. energy: -0.123 local terms energy: -147.823505 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -606.545201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652906 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.000 local terms energy: -163.809721 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -583.120662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545377 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.002 local terms energy: -148.814976 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -571.053479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459747 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.057 local terms energy: -154.101938 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -575.734081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.134380 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.031 local terms energy: -147.017765 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -45.000 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: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -573.737375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587644 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.000 local terms energy: -148.293090 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -540.904052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.904052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536129 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.317 local terms energy: -138.401850 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -526.427258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.427258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968554 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.045 local terms energy: -123.229641 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -606.777450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.777450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.858780 (E_RNA) where: Base-Base interactions energy: -453.340 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.003 local terms energy: -153.516343 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -605.361103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853089 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.575 local terms energy: -163.276949 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.590 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -592.183066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528248 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.575 local terms energy: -160.573005 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.345 (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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -588.028836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354973 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -157.210672 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -584.664469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793370 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.001 local terms energy: -149.921341 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.514712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.514712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946405 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.249 local terms energy: -150.800987 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -46.391 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -562.134842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274555 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.092 local terms energy: -138.357702 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -564.189552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542501 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.003 local terms energy: -147.631591 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -540.313474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.313474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.059068 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.455 local terms energy: -133.569109 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -44.776 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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -525.218793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.218793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.825883 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.010 local terms energy: -125.122228 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -608.499770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.499770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.707469 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.411 local terms energy: -163.986961 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -605.093277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.294549 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.006 local terms energy: -161.356732 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -51.522 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -595.093612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705567 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.018 local terms energy: -159.776080 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -589.597809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928579 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.002 local terms energy: -160.383968 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -590.004892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.004892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574073 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -163.662 Base-Backbone interact. energy: 0.538 local terms energy: -156.242254 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -576.857673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504925 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.391 local terms energy: -146.276736 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.855 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -570.511557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879442 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.112 local terms energy: -148.376148 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -564.602833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077753 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.003 local terms energy: -158.270419 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -553.594547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845339 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.008 local terms energy: -130.310492 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -532.454350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.454350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.893729 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.239 local terms energy: -138.959903 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -602.682509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.682509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759411 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.003 local terms energy: -157.280865 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -603.996648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.996648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252808 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.043 local terms energy: -168.883782 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -598.402011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852725 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.296 local terms energy: -162.643279 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -596.718690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.718690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002735 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.002 local terms energy: -151.248394 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -596.022827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.022827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220947 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.001 local terms energy: -152.971922 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.068 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -583.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657311 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.003 local terms energy: -156.062252 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -556.637467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919556 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.004 local terms energy: -138.460677 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -562.087982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382759 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.004 local terms energy: -139.046298 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -532.771554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337451 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.003 local terms energy: -137.750312 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -45.725 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: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -531.767671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.151553 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.151 local terms energy: -129.063136 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -616.402715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.402715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.492598 (E_RNA) where: Base-Base interactions energy: -450.108 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.008 local terms energy: -166.375922 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -610.930051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.930051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.024254 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.401 local terms energy: -168.543571 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -605.726829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872054 (E_RNA) where: Base-Base interactions energy: -454.037 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.002 local terms energy: -152.123949 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -588.084742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380012 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.011 local terms energy: -156.641663 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -581.451648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.132246 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.043 local terms energy: -150.760223 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -589.974139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255127 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.009 local terms energy: -156.790813 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.553915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352448 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.490 local terms energy: -159.004391 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -569.380938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545906 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.002 local terms energy: -134.910169 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -46.941 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -529.527851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.527851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.231344 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -143.654 Base-Backbone interact. energy: 0.886 local terms energy: -137.500297 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -522.030007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.030007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.483183 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.010 local terms energy: -135.880684 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -606.818300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132441 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.122 local terms energy: -164.431635 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.466 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -613.551469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.551469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.695875 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.714 local terms energy: -167.882054 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.858 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: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -612.102844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.102844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.278414 (E_RNA) where: Base-Base interactions energy: -448.222 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.001 local terms energy: -164.055394 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -597.763888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.763888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.918030 (E_RNA) where: Base-Base interactions energy: -448.105 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.239 local terms energy: -152.821288 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -587.080967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.523742 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.007 local terms energy: -165.403619 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -576.801727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983684 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.001 local terms energy: -146.032818 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -582.267772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941938 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.404 local terms energy: -150.815147 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -554.321771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531512 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.246 local terms energy: -146.116340 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -553.342965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159115 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.589 local terms energy: -139.546925 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -518.983123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.983123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195364 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.003 local terms energy: -130.365665 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -42.357 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -619.551853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.551853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.681703 (E_RNA) where: Base-Base interactions energy: -453.638 where: short stacking energy: -177.294 Base-Backbone interact. energy: -0.001 local terms energy: -166.042458 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -605.244168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.244168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350422 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.005 local terms energy: -161.024758 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -601.681721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.681721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770453 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.005 local terms energy: -161.536867 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -596.291177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456492 (E_RNA) where: Base-Base interactions energy: -450.699 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.004 local terms energy: -145.753765 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -51.165 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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -582.989024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.225643 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.047 local terms energy: -153.540018 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -567.385066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551833 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.005 local terms energy: -149.899396 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -580.657243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.657243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.039319 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.291 local terms energy: -156.621113 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.424 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: 482 Temperature: 1.250000 Total energy: -559.539501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.539501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.827142 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -158.949 Base-Backbone interact. energy: 1.602 local terms energy: -136.283436 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -553.748591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.481274 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.003 local terms energy: -144.510095 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -501.752337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.752337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.023586 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.726 local terms energy: -129.321605 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -615.046422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.046422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.369997 (E_RNA) where: Base-Base interactions energy: -451.748 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.043 local terms energy: -163.578115 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -605.262978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.714451 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.007 local terms energy: -173.765218 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -602.429681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562489 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.005 local terms energy: -164.586848 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.670 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -598.932255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209097 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -158.957396 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.569 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -579.084084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.084084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494528 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.005 local terms energy: -146.531871 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -596.787357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266802 (E_RNA) where: Base-Base interactions energy: -444.040 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.000 local terms energy: -153.226330 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -569.850168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.850168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507180 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.006 local terms energy: -151.344651 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.556 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: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -572.717175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248138 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.002 local terms energy: -157.042940 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.316 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: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -539.877749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.877749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594716 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.157 local terms energy: -133.243409 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -499.195828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.195828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.111509 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.217 local terms energy: -123.199136 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -608.243617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349380 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.585 local terms energy: -164.290127 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.738 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -614.940205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.940205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.276723 (E_RNA) where: Base-Base interactions energy: -447.912 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.006 local terms energy: -167.358562 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -52.004 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: 484 Temperature: 1.000000 Total energy: -604.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931109 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.281 local terms energy: -168.481528 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -52.608 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -596.872595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129207 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.001 local terms energy: -167.524864 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -594.440277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781338 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.477183 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.857 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: 484 Temperature: 1.150000 Total energy: -567.276394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795837 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.122 local terms energy: -143.039829 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -575.934894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553472 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.006 local terms energy: -155.120013 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -570.335823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.729071 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.025 local terms energy: -160.967534 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -511.995637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.359327 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.207 local terms energy: -130.081316 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -527.022336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443805 (E_RNA) where: Base-Base interactions energy: -393.331 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.939 local terms energy: -133.173963 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -613.922577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.922577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.988130 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.001 local terms energy: -169.410813 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -608.481158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644906 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.000 local terms energy: -161.095921 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -603.778885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.778885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153216 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.004 local terms energy: -167.770118 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -601.377904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.512755 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.005 local terms energy: -152.228568 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.908 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -586.397090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496328 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.003 local terms energy: -151.822284 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -580.582412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955512 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.000 local terms energy: -147.930745 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -560.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.253068 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.291 local terms energy: -135.614052 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -562.608040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077448 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.575 local terms energy: -143.945971 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -511.402438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.402438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425023 (E_RNA) where: Base-Base interactions energy: -381.058 where: short stacking energy: -138.628 Base-Backbone interact. energy: -0.029 local terms energy: -131.337361 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -537.653081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007950 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -150.231 Base-Backbone interact. energy: -0.483 local terms energy: -139.735067 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -616.493862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.493862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.647584 (E_RNA) where: Base-Base interactions energy: -452.860 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.000 local terms energy: -163.787309 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.763 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -607.342587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.342587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.664308 (E_RNA) where: Base-Base interactions energy: -440.268 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.252 local terms energy: -167.144392 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -604.065048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.281841 (E_RNA) where: Base-Base interactions energy: -443.539 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.166 local terms energy: -160.576776 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -595.265298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.265298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380979 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.414 local terms energy: -154.384780 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -581.871664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352283 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.002 local terms energy: -145.458142 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -583.860279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236143 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.002 local terms energy: -147.982261 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -586.673786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.673786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034747 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.003 local terms energy: -152.022928 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -558.445717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.072515 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.008 local terms energy: -148.405968 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -535.487287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.815947 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.323 local terms energy: -131.801536 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -44.050 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -502.995816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.995816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.864276 (E_RNA) where: Base-Base interactions energy: -387.736 where: short stacking energy: -143.039 Base-Backbone interact. energy: 0.161 local terms energy: -116.289250 where: bonds (distance) C4'-P energy: -8.295 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -622.418119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.418119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.507889 (E_RNA) where: Base-Base interactions energy: -447.427 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.001 local terms energy: -175.079851 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -608.197296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.197296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541051 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.001 local terms energy: -160.886617 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -52.088 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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -594.970068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.239559 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.575 local terms energy: -164.793217 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.304 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -595.872300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194978 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.002 local terms energy: -155.814297 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.145 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -589.380092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840891 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.043 local terms energy: -153.089043 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -586.451453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952650 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.173 local terms energy: -150.322628 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -580.413107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.413107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848921 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.004 local terms energy: -151.990483 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -532.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195330 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.333 local terms energy: -125.846223 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -566.802853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989113 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.007 local terms energy: -141.668212 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -506.873072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.873072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.955218 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.011 local terms energy: -125.336272 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -618.510375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.510375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.540565 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.166 local terms energy: -163.670017 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.161 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: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -614.034070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.034070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.124421 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.000 local terms energy: -170.862730 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -597.887465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.171018 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.003 local terms energy: -153.661623 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -605.189796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.189796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.284291 (E_RNA) where: Base-Base interactions energy: -441.447 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.001 local terms energy: -163.836694 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.337 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -590.527762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905704 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.004 local terms energy: -157.460223 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.884 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: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -591.158025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709254 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.005 local terms energy: -163.509867 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -558.303641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529706 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.182 local terms energy: -138.313746 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -43.818 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -563.025711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.025711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733223 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.017 local terms energy: -141.013823 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -522.796220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.796220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583793 (E_RNA) where: Base-Base interactions energy: -388.373 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.002 local terms energy: -135.581304 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -548.766695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.766695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429220 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.008 local terms energy: -137.618017 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -622.000849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.000849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.290278 (E_RNA) where: Base-Base interactions energy: -451.670 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.004 local terms energy: -170.616901 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.090 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -613.908916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.908916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.079500 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.001 local terms energy: -164.408557 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.836 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -597.562378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250656 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.020 local terms energy: -161.332627 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.768 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -593.814355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333712 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.002 local terms energy: -157.616567 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -584.114608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902230 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.002 local terms energy: -152.485370 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.788 (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: 489 Temperature: 1.150000 Total energy: -564.853677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909945 (E_RNA) where: Base-Base interactions energy: -415.268 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.245 local terms energy: -150.397538 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -44.413 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: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -578.287675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786258 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.002 local terms energy: -138.401893 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -554.281905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000588 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.697 local terms energy: -144.093315 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.198 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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -512.259792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.259792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.394949 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.009 local terms energy: -128.548510 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -550.296739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711565 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.006 local terms energy: -141.095644 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -47.862 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) out arg RESULTS//1/ID_510-222678e8_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -615.098750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.098750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.260313 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.002 local terms energy: -164.490061 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.331 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -605.748757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.091407 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.001 local terms energy: -160.833973 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.673 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -602.966939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.178365 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.001 local terms energy: -159.413819 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.418 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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -598.439183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664734 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.239 local terms energy: -158.326803 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -568.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084994 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.325 local terms energy: -138.667565 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -578.974850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.974850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122248 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.009 local terms energy: -145.034414 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -573.032984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332115 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.000 local terms energy: -140.890840 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.715 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -575.897335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939215 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.000 local terms energy: -147.594574 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -551.131916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342970 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.122 local terms energy: -145.709091 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -496.819733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.778040 (E_RNA) where: Base-Base interactions energy: -370.156 where: short stacking energy: -138.970 Base-Backbone interact. energy: 0.190 local terms energy: -127.812301 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -612.313595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.313595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.761983 (E_RNA) where: Base-Base interactions energy: -456.882 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.003 local terms energy: -155.877110 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -613.997097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.997097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208109 (E_RNA) where: Base-Base interactions energy: -450.261 where: short stacking energy: -172.626 Base-Backbone interact. energy: -0.157 local terms energy: -163.790668 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.254 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -596.580234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.580234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938174 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.002 local terms energy: -148.832884 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.269 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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -606.424540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.424540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733036 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -175.730 Base-Backbone interact. energy: -0.002 local terms energy: -156.683026 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.549 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -582.426194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644037 (E_RNA) where: Base-Base interactions energy: -422.773 where: short stacking energy: -163.542 Base-Backbone interact. energy: 1.482 local terms energy: -161.353756 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -579.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446342 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.041 local terms energy: -148.401825 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.810 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -581.216346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720691 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.001 local terms energy: -158.752572 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.127 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: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -565.709682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147182 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.195 local terms energy: -152.616569 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -558.716645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.250764 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.004 local terms energy: -145.435809 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -47.499 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: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -491.181367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.181367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.418926 (E_RNA) where: Base-Base interactions energy: -366.528 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.009 local terms energy: -127.882263 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)